(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid

C15H15NO2S — CID 82544118

IUPAC(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1cccc(C)c1
InChIInChI=1S/C15H15NO2S/c1-9-5-4-6-12(7-9)14-15(19-11(3)16-14)10(2)8-13(17)18/h4-8H,1-3H3,(H,17,18)/b10-8+
InChIKeyMVXMIRPKWPLPMW-CSKARUKUSA-N
MW273.36 g/mol
LogP3.91
Rot. Bonds3

About (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid

(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid (PubChem CID 82544118) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
PubChem CID82544118
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1cccc(C)c1
InChIInChI=1S/C15H15NO2S/c1-9-5-4-6-12(7-9)14-15(19-11(3)16-14)10(2)8-13(17)18/h4-8H,1-3H3,(H,17,18)/b10-8+
InChIKeyMVXMIRPKWPLPMW-CSKARUKUSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 110447066
(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447045
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447102
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate
CID 82543741
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
1-[4-(3-methylphenyl)-2-pyridin-4-yl-1,3-thiazol-5-yl]ethanone
CID 82541280
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid (CID 82544118) is (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1sc(C)nc1-c1cccc(C)c1.
What is the InChIKey of (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
The InChIKey is MVXMIRPKWPLPMW-CSKARUKUSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-9-5-4-6-12(7-9)14-15(19-11(3)16-14)10(2)8-13(17)18/h4-8H,1-3H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid?
(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 82544118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).