(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile

C21H18N2O2S — CID 58477922

IUPAC(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile
SMILESCOc1cc(/C(=C\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1C
InChIInChI=1S/C21H18N2O2S/c1-14-19(24-2)11-16(12-20(14)25-3)17(9-10-22)18-13-26-21(23-18)15-7-5-4-6-8-15/h4-9,11-13H,1-3H3/b17-9+
InChIKeyMCWWCGOCGJBOBM-RQZCQDPDSA-N
MW362.45 g/mol
LogP5.09
Rot. Bonds5

About (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile

(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile (PubChem CID 58477922) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile
PubChem CID58477922
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile
SMILESCOc1cc(/C(=C\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1C
InChIInChI=1S/C21H18N2O2S/c1-14-19(24-2)11-16(12-20(14)25-3)17(9-10-22)18-13-26-21(23-18)15-7-5-4-6-8-15/h4-9,11-13H,1-3H3/b17-9+
InChIKeyMCWWCGOCGJBOBM-RQZCQDPDSA-N
XLogP5.09
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(NZ)-N-[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
CID 53364194
N-(4,5-dimethoxy-2-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51205352
N'-(4-ethoxy-3-methoxybenzoyl)-2-phenyl-1,3-thiazole-4-carbohydrazide
CID 55438760
N-[2-[(3-methoxybenzoyl)amino]ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 86921294
[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 118216244
2-methoxy-1-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 130375597
2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid
CID 175108437
(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842
N-(2-methoxyphenyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 17417805
(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587652
N-[4-(2-methylphenoxy)but-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90575084

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile (CID 58477922) is (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile is COc1cc(/C(=C\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1C.
What is the InChIKey of (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile?
The InChIKey is MCWWCGOCGJBOBM-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-19(24-2)11-16(12-20(14)25-3)17(9-10-22)18-13-26-21(23-18)15-7-5-4-6-8-15/h4-9,11-13H,1-3H3/b17-9+.
What are the key properties of (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile?
(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile has a molecular weight of 362.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 58477922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).