(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C19H14N2O3S — CID 27674976

IUPAC(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H14N2O3S/c1-12-3-6-14(7-4-12)18-21-15(11-25-18)19(22)24-16-8-5-13(10-20)9-17(16)23-2/h3-9,11H,1-2H3
InChIKeyJWXODSPRSWHHLU-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.22
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27674976) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID27674976
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H14N2O3S/c1-12-3-6-14(7-4-12)18-21-15(11-25-18)19(22)24-16-8-5-13(10-20)9-17(16)23-2/h3-9,11H,1-2H3
InChIKeyJWXODSPRSWHHLU-UHFFFAOYSA-N
XLogP4.22
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate
CID 36766660
(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 37161591
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
(5-cyano-2-fluorophenyl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 24578118
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
ethyl 2-(4-cyano-2-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 104850151
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 27674976) is (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is COc1cc(C#N)ccc1OC(=O)c1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JWXODSPRSWHHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-12-3-6-14(7-4-12)18-21-15(11-25-18)19(22)24-16-8-5-13(10-20)9-17(16)23-2/h3-9,11H,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).