2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

C13H12ClNO2S — CID 79440259

IUPAC2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1nc(CC(C(=O)O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C13H12ClNO2S/c1-8-15-11(7-18-8)6-12(13(16)17)9-3-2-4-10(14)5-9/h2-5,7,12H,6H2,1H3,(H,16,17)
InChIKeyNWSROTSMXBFFQB-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.52
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid

2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 79440259) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
PubChem CID79440259
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1nc(CC(C(=O)O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C13H12ClNO2S/c1-8-15-11(7-18-8)6-12(13(16)17)9-3-2-4-10(14)5-9/h2-5,7,12H,6H2,1H3,(H,16,17)
InChIKeyNWSROTSMXBFFQB-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47097501
2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79421180
1-(3-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 43183544
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 42953335
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94172228
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
CID 79440338
2-(3-chlorophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431093
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166
3-(2-methyl-1,3-thiazol-4-yl)-1-phenylpropane-1,2-diol
CID 103459359
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
1-(4-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 62799150
1-(3-chlorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethanone
CID 62050486

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid (CID 79440259) is 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid is Cc1nc(CC(C(=O)O)c2cccc(Cl)c2)cs1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is NWSROTSMXBFFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-8-15-11(7-18-8)6-12(13(16)17)9-3-2-4-10(14)5-9/h2-5,7,12H,6H2,1H3,(H,16,17).
What are the key properties of 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid?
2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 281.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 79440259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).