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

C21H18N2O3S — CID 53364264

IUPAC(E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(=C\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O3S/c1-24-18-11-15(12-19(25-2)20(18)26-3)16(9-10-22)17-13-27-21(23-17)14-7-5-4-6-8-14/h4-9,11-13H,1-3H3/b16-9+
InChIKeyKVKAILJMXXIFRR-CXUHLZMHSA-N
MW378.45 g/mol
LogP4.79
Rot. Bonds6

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

(E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 53364264) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID53364264
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(=C\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O3S/c1-24-18-11-15(12-19(25-2)20(18)26-3)16(9-10-22)17-13-27-21(23-17)14-7-5-4-6-8-14/h4-9,11-13H,1-3H3/b16-9+
InChIKeyKVKAILJMXXIFRR-CXUHLZMHSA-N
XLogP4.79
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-Acetyloxy-5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate
CID 11744022
5-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 53387892
4-(2,4-Dimethoxyphenyl)-2-phenyl-1,3-thiazole
CID 2441960
4-(2,4-Dimethoxyphenyl)-2-thiophen-2-yl-1,3-thiazole
CID 2468633
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylthiazole
CID 2742348
N-cyclohexyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 4791502
4-[2-(3,4-Dimethoxyphenyl)thiazol-4-yl]benzene-1,3-diol
CID 787560
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
4-(3-Methoxyphenyl)-2-phenyl-1,3-thiazole
CID 18731901
2,4-Bis(3-Methoxyphenyl)Thiazole
CID 24431784
4-(3,4,5-Trimethoxybenzoyl)-2-phenylthiazole
CID 25227430
Smart-F
CID 25227431

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 53364264) is (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(=C\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is KVKAILJMXXIFRR-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-24-18-11-15(12-19(25-2)20(18)26-3)16(9-10-22)17-13-27-21(23-17)14-7-5-4-6-8-14/h4-9,11-13H,1-3H3/b16-9+.
What are the key properties of (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 378.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenyl-1,3-thiazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 53364264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).