CAS 83594-38-1|CAS 65872-43-7|(2-formamido-1,3-thiazol-4-yl)(methoxyimino)acetic acid|2-(2-formylamino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid|2-(2-formamido-1,3-thiazol-4-yl)-2-(methoxyimino)...

General Information

Structure

Molecular Formula

C₇H₇N₃O₄S

Molecular Mass

229.21318

Exact Mass

229.01572672

Charge

InChI

InChI=1S/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)

InChIKey

NRRJNSWNWIDHOX-UHFFFAOYSA-N

Canonic Smiles

CO/N=C(/c1csc(n1)NC=O)\C(=O)O

Isomeric Smiles

n1c(NC=O)scc1/C(=N/OC)/C(=O)O

Calculated Properties

JChem

Acid pKa

2.2020648

H Acceptors

H Donor

LogD (pH = 5.5)

-2.3020568

LogD (pH = 7.4)

-2.7245395

Log P

0.79583275

Molar Refractivity

51.2419

Polarizability

18.943062

Polar Surface Area

100.88

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

2-(2-formylamino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid(Z)-[2-(甲酰氨基)噻唑-4-基](甲氧基亚氨基)乙酸(Z)-2-(Formamido)-α-(methoxyimino)-4-thiazoleacetic acid(Z)-[2-(Formamido)thiazol-4-yl](methoxyimino)acetic acid(Z)-2-(甲酰氨基)-α-(甲氧亚氨基)-4-噻唑乙酸

IUPAC Traditional name

(2-formamido-1,3-thiazol-4-yl)(methoxyimino)acetic acid

IUPAC name

2-(2-formamido-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid

Names and Identifiers

Registration numbers

PubChem CID

6048991

PubChem SID

16207280524856936

CAS Number

83594-38-165872-43-7