(Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid

C13H11NO2S — CID 58657658

IUPAC(Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid
SMILESC/C=C(\C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C13H11NO2S/c1-2-10(13(15)16)11-8-17-12(14-11)9-6-4-3-5-7-9/h2-8H,1H3,(H,15,16)/b10-2-
InChIKeyMIKUQBXOJBERID-SGAXSIHGSA-N
MW245.30 g/mol
LogP3.30
Rot. Bonds3

About (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid

(Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid (PubChem CID 58657658) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid
PubChem CID58657658
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name(Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid
SMILESC/C=C(\C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C13H11NO2S/c1-2-10(13(15)16)11-8-17-12(14-11)9-6-4-3-5-7-9/h2-8H,1H3,(H,15,16)/b10-2-
InChIKeyMIKUQBXOJBERID-SGAXSIHGSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
2-methoxy-1-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 130375597
2-phenyl-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide
CID 134022260
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
cyclohexyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599245
2-methyl-2-[methyl-(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119200022
(2-fluorophenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 25259516
N-amino-N-hydrazinyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 141311933
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
N-[benzyl(methyl)sulfamoyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 55823983

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid (CID 58657658) is (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid is C/C=C(\C(=O)O)c1csc(-c2ccccc2)n1.
What is the InChIKey of (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid?
The InChIKey is MIKUQBXOJBERID-SGAXSIHGSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-2-10(13(15)16)11-8-17-12(14-11)9-6-4-3-5-7-9/h2-8H,1H3,(H,15,16)/b10-2-.
What are the key properties of (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid?
(Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-phenyl-1,3-thiazol-4-yl)but-2-enoic acid is sourced from PubChem (CID 58657658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).