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

C14H13ClN2O3S — CID 66378644

IUPAC2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C(=O)NC(C)c2nc(C(=O)O)cs2)cc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-4-9(5-10(7)15)12(18)16-8(2)13-17-11(6-21-13)14(19)20/h3-6,8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyDGNSJVBQUKDHQH-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.29
Rot. Bonds4

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

2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378644) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378644
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C(=O)NC(C)c2nc(C(=O)O)cs2)cc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-4-9(5-10(7)15)12(18)16-8(2)13-17-11(6-21-13)14(19)20/h3-6,8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyDGNSJVBQUKDHQH-UHFFFAOYSA-N
XLogP3.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380793
2-[1-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381173
2-[1-[(2-methylpyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106752684
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-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379052
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[(2-fluoro-3-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81480664
2-[1-[(2-fluoro-5-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381371
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-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66378644) is 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(C(=O)NC(C)c2nc(C(=O)O)cs2)cc1Cl.
What is the InChIKey of 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DGNSJVBQUKDHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-7-3-4-9(5-10(7)15)12(18)16-8(2)13-17-11(6-21-13)14(19)20/h3-6,8H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 324.79 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).