3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid

C14H13ClN2O3S — CID 29134816

IUPAC3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC(=O)O
InChIInChI=1S/C14H13ClN2O3S/c1-8-12(13(20)16-7-6-11(18)19)21-14(17-8)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyUPKGJPCMAUADJB-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.98
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid

3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 29134816) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID29134816
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC(=O)O
InChIInChI=1S/C14H13ClN2O3S/c1-8-12(13(20)16-7-6-11(18)19)21-14(17-8)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyUPKGJPCMAUADJB-UHFFFAOYSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 82032619
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119362912
2-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24512647
2-(4-chlorophenyl)-N-[2-(furan-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24683000
2-(4-chlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24512904
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936
2-(4-chlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 24512542
2-(4-chlorophenyl)-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 24516356
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 43240530
N-[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 126695582

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 29134816) is 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is UPKGJPCMAUADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8-12(13(20)16-7-6-11(18)19)21-14(17-8)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 324.79 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 29134816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).