2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid

C14H15NO2S — CID 104571505

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid
SMILESCc1nc(C(Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C14H15NO2S/c1-9-10(2)18-13(15-9)12(14(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,16,17)
InChIKeyJBPLQGBSDPSIDC-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.17
Rot. Bonds4

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid

2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid (PubChem CID 104571505) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid
PubChem CID104571505
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid
SMILESCc1nc(C(Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C14H15NO2S/c1-9-10(2)18-13(15-9)12(14(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,16,17)
InChIKeyJBPLQGBSDPSIDC-UHFFFAOYSA-N
XLogP3.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dimethylpyrazin-2-yl)-3-phenylpropanoic acid
CID 104571517
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
CID 19704066
(2S)-2,3-diphenylpropanoic acid
CID 737125
benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171887904
4,5-dimethyl-2-(1-phenylethyl)-1,3-thiazole
CID 83382597
2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one
CID 150680372
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridin-4-ylpropanal
CID 82044612
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid (CID 104571505) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid is Cc1nc(C(Cc2ccccc2)C(=O)O)sc1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid?
The InChIKey is JBPLQGBSDPSIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-10(2)18-13(15-9)12(14(16)17)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 104571505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).