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

C13H10ClFN2O3S — CID 81453332

IUPAC2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cccc(F)c1Cl)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H10ClFN2O3S/c1-6(12-17-9(5-21-12)13(19)20)16-11(18)7-3-2-4-8(15)10(7)14/h2-6H,1H3,(H,16,18)(H,19,20)
InChIKeyZSWUBOTTZSESDS-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.12
Rot. Bonds4

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

2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 81453332) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID81453332
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC Name2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cccc(F)c1Cl)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H10ClFN2O3S/c1-6(12-17-9(5-21-12)13(19)20)16-11(18)7-3-2-4-8(15)10(7)14/h2-6H,1H3,(H,16,18)(H,19,20)
InChIKeyZSWUBOTTZSESDS-UHFFFAOYSA-N
XLogP3.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008
2-[1-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374402
2-[1-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381173
2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107949317
2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114368127
2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378644
2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79706195
2-[1-[(3-chloro-4-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380793
2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379052
2-[1-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 81453332) is 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1cccc(F)c1Cl)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZSWUBOTTZSESDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c1-6(12-17-9(5-21-12)13(19)20)16-11(18)7-3-2-4-8(15)10(7)14/h2-6H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 328.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 81453332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).