5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid

C12H9ClN2O4S — CID 10425688

IUPAC5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)Cc1sc(Nc2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C12H9ClN2O4S/c13-6-2-1-3-7(4-6)14-12-15-10(11(18)19)8(20-12)5-9(16)17/h1-4H,5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJVDVALGMFCZBAT-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.87
Rot. Bonds5

About 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid

5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 10425688) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID10425688
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)Cc1sc(Nc2cccc(Cl)c2)nc1C(=O)O
InChIInChI=1S/C12H9ClN2O4S/c13-6-2-1-3-7(4-6)14-12-15-10(11(18)19)8(20-12)5-9(16)17/h1-4H,5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJVDVALGMFCZBAT-UHFFFAOYSA-N
XLogP2.87
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-chloroanilino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 100950880
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 56695440
2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
CID 29264700
2-[3-(methoxymethyl)anilino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306940
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-piperidin-1-ylethanone
CID 30941985
2-amino-2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422990
5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79403075
2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 82092406

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid (CID 10425688) is 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid is O=C(O)Cc1sc(Nc2cccc(Cl)c2)nc1C(=O)O.
What is the InChIKey of 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JVDVALGMFCZBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-6-2-1-3-7(4-6)14-12-15-10(11(18)19)8(20-12)5-9(16)17/h1-4H,5H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid?
5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.73 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10425688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).