4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid

C14H10N2O3S — CID 175843958

IUPAC4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
SMILESC=CCOc1ccc(-c2csc(C(=O)O)n2)cc1C#N
InChIInChI=1S/C14H10N2O3S/c1-2-5-19-12-4-3-9(6-10(12)7-15)11-8-20-13(16-11)14(17)18/h2-4,6,8H,1,5H2,(H,17,18)
InChIKeyLRBVWDFWWNKBJR-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.94
Rot. Bonds5

About 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid

4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 175843958) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
PubChem CID175843958
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
SMILESC=CCOc1ccc(-c2csc(C(=O)O)n2)cc1C#N
InChIInChI=1S/C14H10N2O3S/c1-2-5-19-12-4-3-9(6-10(12)7-15)11-8-20-13(16-11)14(17)18/h2-4,6,8H,1,5H2,(H,17,18)
InChIKeyLRBVWDFWWNKBJR-UHFFFAOYSA-N
XLogP2.94
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic 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-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843856
2-prop-2-enoxy-5-(1,3-thiazol-2-yl)benzonitrile
CID 174560732
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469749
4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 79566531
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70581046
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700
(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70548901
2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155531751
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid (CID 175843958) is 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid is C=CCOc1ccc(-c2csc(C(=O)O)n2)cc1C#N.
What is the InChIKey of 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is LRBVWDFWWNKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-2-5-19-12-4-3-9(6-10(12)7-15)11-8-20-13(16-11)14(17)18/h2-4,6,8H,1,5H2,(H,17,18).
What are the key properties of 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid?
4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 175843958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).