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

C13H10ClFN2O3S — CID 63628476

IUPAC2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2ccc(Cl)cc2F)sc1C(=O)O
InChIInChI=1S/C13H10ClFN2O3S/c1-6-11(13(19)20)21-10(17-6)5-16-12(18)8-3-2-7(14)4-9(8)15/h2-4H,5H2,1H3,(H,16,18)(H,19,20)
InChIKeyUUKWOWJAPHDXOS-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.87
Rot. Bonds4

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

2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63628476) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63628476
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC Name2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2ccc(Cl)cc2F)sc1C(=O)O
InChIInChI=1S/C13H10ClFN2O3S/c1-6-11(13(19)20)21-10(17-6)5-16-12(18)8-3-2-7(14)4-9(8)15/h2-4H,5H2,1H3,(H,16,18)(H,19,20)
InChIKeyUUKWOWJAPHDXOS-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107721667
2-[[(2-fluoro-6-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107013574
2-[[(4-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629996
2-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103953886
2-[[(6-fluoropyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115496429
2-[[(5-chlorofuran-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628637
2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629845
2-[[(6-chloropyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628992
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
2-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103400121
2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629183
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629822

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63628476) is 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)c2ccc(Cl)cc2F)sc1C(=O)O.
What is the InChIKey of 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UUKWOWJAPHDXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c1-6-11(13(19)20)21-10(17-6)5-16-12(18)8-3-2-7(14)4-9(8)15/h2-4H,5H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 328.75 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).