CAS 54968-74-0|ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate|ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate|Ethyl 4-amino-3-(aminocarbonyl)isothiazole-5-carboxylate|4-Amino-3-carbamoyl-...

General Information

Structure

Molecular Formula

C₇H₉N₃O₃S

Molecular Mass

215.22966

Exact Mass

215.03646216

Charge

InChI

InChI=1S/C7H9N3O3S/c1-2-13-7(12)5-3(8)4(6(9)11)10-14-5/h2,8H2,1H3,(H2,9,11)

InChIKey

CFOLRWLXDGELQE-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1snc(c1N)C(=O)N

Isomeric Smiles

c1(c(c(ns1)C(=O)N)N)C(=O)OCC

Calculated Properties

JChem

Acid pKa

11.661257

H Acceptors

H Donor

LogD (pH = 5.5)

1.1431485

LogD (pH = 7.4)

1.1431695

Log P

1.1431483

Molar Refractivity

51.9638

Polarizability

18.611252

Polar Surface Area

108.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

IUPAC name

ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

Synonyms

Ethyl 4-amino-3-(aminocarbonyl)isothiazole-5-carboxylate4-Amino-3-carbamoyl-5-(ethoxycarbonyl)-1,2-thiazoleEthyl 4-amino-3-(aminocarbonyl)isothiazole-5-carboxylateEthyl 4-amino-3-carbamoylisothiazole-5-carboxylate4-Amino-3-carbamoyl-5-(ethoxycarbonyl)isothiazoleethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties