CAS 18623-60-4|4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid|4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid|4-(4-Oxo-2-thioxo-thiazolidin-3-yl)butyric acid|4-(4-Oxo-2-thio...

General Information

Structure

Molecular Formula

C₇H₉NO₃S₂

Molecular Mass

219.28126

Exact Mass

219.00238515

Charge

InChI

InChI=1S/C7H9NO3S2/c9-5-4-13-7(12)8(5)3-1-2-6(10)11/h1-4H2,(H,10,11)

InChIKey

KCDHBLVYRSYUBV-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCCN1C(=S)SCC1=O

Isomeric Smiles

C1SC(=S)N(C1=O)CCCC(=O)O

Calculated Properties

JChem

Acid pKa

4.2723703

H Acceptors

H Donor

LogD (pH = 5.5)

-0.41100982

LogD (pH = 7.4)

-2.1434968

Log P

0.8394387

Molar Refractivity

53.9662

Polarizability

21.209072

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

IUPAC Traditional name

4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

Synonyms

4-(4-Oxo-2-thioxo-thiazolidin-3-yl)butyric acid4-(4-Oxo-2-thioxo-thiazolidin-3-yl)-butyric acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Safety Information

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:10957