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

C13H11ClN2O4S — CID 66380793

IUPAC2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc(O)c(Cl)c1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11ClN2O4S/c1-6(12-16-9(5-21-12)13(19)20)15-11(18)7-2-3-10(17)8(14)4-7/h2-6,17H,1H3,(H,15,18)(H,19,20)
InChIKeyBAUSPBKFZJFRNN-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.69
Rot. Bonds4

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

2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380793) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380793
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc(O)c(Cl)c1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11ClN2O4S/c1-6(12-16-9(5-21-12)13(19)20)15-11(18)7-2-3-10(17)8(14)4-7/h2-6,17H,1H3,(H,15,18)(H,19,20)
InChIKeyBAUSPBKFZJFRNN-UHFFFAOYSA-N
XLogP2.69
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378644
2-[1-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381173
2-[1-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-[(2-methylpyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106752684
2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379052
3,4-dihydroxy-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103956894
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842
2-[1-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380785
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81453332
2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373900

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66380793) is 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1ccc(O)c(Cl)c1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BAUSPBKFZJFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-6(12-16-9(5-21-12)13(19)20)15-11(18)7-2-3-10(17)8(14)4-7/h2-6,17H,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 326.76 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).