4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid

C15H13NO4S — CID 110447066

IUPAC4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-8(7-12(17)18)14-13(16-9(2)21-14)10-3-5-11(6-4-10)15(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyOTOLUPAIBKVPHZ-BQYQJAHWSA-N
MW303.34 g/mol
LogP3.30
Rot. Bonds4

About 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid

4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid (PubChem CID 110447066) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
PubChem CID110447066
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid
SMILESC/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c1-8(7-12(17)18)14-13(16-9(2)21-14)10-3-5-11(6-4-10)15(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyOTOLUPAIBKVPHZ-BQYQJAHWSA-N
XLogP3.30
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447045
(E)-3-[2-methyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 82544118
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
(E)-3-[2-methyl-4-(2,3,4-trifluorophenyl)-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447102
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
2-methyl-N'-(4-methylbenzoyl)-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9086784
methyl (E)-3-(2-methyl-4-pyridin-3-yl-1,3-thiazol-5-yl)but-2-enoate
CID 82543741
4-(5-acetyl-2-pyridin-4-yl-1,3-thiazol-4-yl)benzoic acid
CID 110447711
methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
CID 110447202
(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid (CID 110447066) is 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid is C/C(=C\C(=O)O)c1sc(C)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is OTOLUPAIBKVPHZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-8(7-12(17)18)14-13(16-9(2)21-14)10-3-5-11(6-4-10)15(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid?
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methyl-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 110447066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).