(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

C22H19N3O3S — CID 9335137

IUPAC(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1O
InChIInChI=1S/C22H19N3O3S/c1-13-4-5-14(2)17(8-13)18-12-29-22(24-18)25-21(27)16(11-23)9-15-6-7-20(28-3)19(26)10-15/h4-10,12,26H,1-3H3,(H,24,25,27)/b16-9+
InChIKeyQJHVOVCGBXRNDG-CXUHLZMHSA-N
MW405.48 g/mol
LogP4.69
Rot. Bonds5

About (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 9335137) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
PubChem CID9335137
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1O
InChIInChI=1S/C22H19N3O3S/c1-13-4-5-14(2)17(8-13)18-12-29-22(24-18)25-21(27)16(11-23)9-15-6-7-20(28-3)19(26)10-15/h4-10,12,26H,1-3H3,(H,24,25,27)/b16-9+
InChIKeyQJHVOVCGBXRNDG-CXUHLZMHSA-N
XLogP4.69
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19195464
(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 19195554
(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 9335105
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8838852
(Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913615
(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912672
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2420204
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2,4,5-trimethoxybenzamide
CID 8838918
(E)-2-cyano-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19195501
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (CID 9335137) is (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1O.
What is the InChIKey of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is QJHVOVCGBXRNDG-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-4-5-14(2)17(8-13)18-12-29-22(24-18)25-21(27)16(11-23)9-15-6-7-20(28-3)19(26)10-15/h4-10,12,26H,1-3H3,(H,24,25,27)/b16-9+.
What are the key properties of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 405.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9335137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).