5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid

C12H9ClN2O4S — CID 165403811

IUPAC5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(NC(=O)c2ccc(O)c(Cl)c2)s1
InChIInChI=1S/C12H9ClN2O4S/c1-5-14-9(12(18)19)11(20-5)15-10(17)6-2-3-8(16)7(13)4-6/h2-4,16H,1H3,(H,15,17)(H,18,19)
InChIKeyNRXQJYCIRJXYNS-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.76
Rot. Bonds3

About 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid

5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 165403811) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID165403811
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(NC(=O)c2ccc(O)c(Cl)c2)s1
InChIInChI=1S/C12H9ClN2O4S/c1-5-14-9(12(18)19)11(20-5)15-10(17)6-2-3-8(16)7(13)4-6/h2-4,16H,1H3,(H,15,17)(H,18,19)
InChIKeyNRXQJYCIRJXYNS-UHFFFAOYSA-N
XLogP2.76
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid (CID 165403811) is 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid is Cc1nc(C(=O)O)c(NC(=O)c2ccc(O)c(Cl)c2)s1.
What is the InChIKey of 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is NRXQJYCIRJXYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c1-5-14-9(12(18)19)11(20-5)15-10(17)6-2-3-8(16)7(13)4-6/h2-4,16H,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid?
5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.73 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-hydroxybenzoyl)amino]-2-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 165403811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).