6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-2H-1,4-benzoxazin-3-one|6-(2-amino-5-methylthiazol-4-yl)-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one|6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-3,4-d...

General Information

Structure

Molecular Formula

C₁₃H₁₃N₃O₂S

Molecular Mass

275.32622

Exact Mass

275.07284767

Charge

InChI

InChI=1S/C13H13N3O2S/c1-7-12(15-13(14)19-7)8-3-4-10-9(5-8)16(2)11(17)6-18-10/h3-5H,6H2,1-2H3,(H2,14,15)

InChIKey

KLDYXBZCQQGSLL-UHFFFAOYSA-N

Canonic Smiles

O=C1COc2c(N1C)cc(cc2)c1nc(sc1C)N

Isomeric Smiles

c1(nc(sc1C)N)c1cc2N(C(=O)COc2cc1)C

Calculated Properties

JChem

Acid pKa

17.667894

H Acceptors

H Donor

LogD (pH = 5.5)

1.7599162

LogD (pH = 7.4)

1.8110385

Log P

1.8117334

Molar Refractivity

73.1436

Polarizability

28.613382

Polar Surface Area

68.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-2H-1,4-benzoxazin-3-one

Synonyms

6-(2-amino-5-methylthiazol-4-yl)-4-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

IUPAC name

6-(2-amino-5-methyl-1,3-thiazol-4-yl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Names and Identifiers

Registration numbers

PubChem SID

162217085

PubChem CID

9124843

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122732