5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid

C12H11NO2S — CID 102547306

IUPAC5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(c1ccccc1)c1scnc1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-8(9-5-3-2-4-6-9)11-10(12(14)15)13-7-16-11/h2-8H,1H3,(H,14,15)
InChIKeyRQKNSKSWPLIPJU-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.99
Rot. Bonds3

About 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid

5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 102547306) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID102547306
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(c1ccccc1)c1scnc1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-8(9-5-3-2-4-6-9)11-10(12(14)15)13-7-16-11/h2-8H,1H3,(H,14,15)
InChIKeyRQKNSKSWPLIPJU-UHFFFAOYSA-N
XLogP2.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzamido-1,3-thiazole-4-carboxylic acid
CID 69246207
5-(1-pyridin-2-ylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64628864
4-benzhydryl-1,3-thiazole-5-carboxylic acid
CID 82225499
5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
CID 174437108
ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
CID 129370103
propan-2-yloxymethyl 2-(4-methyl-1,3-thiazol-5-yl)-2-phenylacetate
CID 174822877
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
5-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510392
3-benzhydrylpyridine-2-carboxylic acid
CID 22748745
(S)-(4-methyl-1,3-thiazol-5-yl)-phenylmethanamine
CID 10130445

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid (CID 102547306) is 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid is CC(c1ccccc1)c1scnc1C(=O)O.
What is the InChIKey of 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RQKNSKSWPLIPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8(9-5-3-2-4-6-9)11-10(12(14)15)13-7-16-11/h2-8H,1H3,(H,14,15).
What are the key properties of 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid?
5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102547306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).