3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H13N3OS2 — CID 3873006

IUPAC3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C17H13N3OS2/c1-21-14-6-4-13(5-7-14)19-10-12(9-18)17-20-15(11-23-17)16-3-2-8-22-16/h2-8,10-11,19H,1H3
InChIKeyOQIVMGRYVPWNRO-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.86
Rot. Bonds5

About 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3873006) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3873006
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C17H13N3OS2/c1-21-14-6-4-13(5-7-14)19-10-12(9-18)17-20-15(11-23-17)16-3-2-8-22-16/h2-8,10-11,19H,1H3
InChIKeyOQIVMGRYVPWNRO-UHFFFAOYSA-N
XLogP4.86
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile 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

(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 98102638
3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352525
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840567
3-(2-chloro-6-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840699
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534632
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2753834
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029933

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3873006) is 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc(NC=C(C#N)c2nc(-c3cccs3)cs2)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is OQIVMGRYVPWNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-21-14-6-4-13(5-7-14)19-10-12(9-18)17-20-15(11-23-17)16-3-2-8-22-16/h2-8,10-11,19H,1H3.
What are the key properties of 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 339.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3873006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).