4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid

C16H13NO2S2 — CID 79998755

IUPAC4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13NO2S2/c1-10-7-14(16(18)19)21-13(10)8-15-17-12(9-20-15)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyKZIBSXLPQCWHEX-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.47
Rot. Bonds4

About 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid

4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 79998755) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID79998755
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H13NO2S2/c1-10-7-14(16(18)19)21-13(10)8-15-17-12(9-20-15)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyKZIBSXLPQCWHEX-UHFFFAOYSA-N
XLogP4.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817066
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
N-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8963676
4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine
CID 79817613
4-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzaldehyde
CID 79817502
2-fluoro-3-(4-phenyl-1,3-thiazol-2-yl)propanoic acid
CID 79817950
2-(2-methylphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 89470594
N-methyl-1-(3-methylthiophen-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanamine
CID 105006723
N-(3-acetamidophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110423823

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid (CID 79998755) is 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is KZIBSXLPQCWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-10-7-14(16(18)19)21-13(10)8-15-17-12(9-20-15)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid?
4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79998755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).