2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile

C21H19N3S — CID 3656043

IUPAC2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
SMILESCC(C)c1ccccc1NC=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3S/c1-15(2)18-10-6-7-11-19(18)23-13-17(12-22)21-24-20(14-25-21)16-8-4-3-5-9-16/h3-11,13-15,23H,1-2H3
InChIKeyYOZYHAPPAUXXBD-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.91
Rot. Bonds5

About 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile

2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile (PubChem CID 3656043) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
PubChem CID3656043
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
SMILESCC(C)c1ccccc1NC=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3S/c1-15(2)18-10-6-7-11-19(18)23-13-17(12-22)21-24-20(14-25-21)16-8-4-3-5-9-16/h3-11,13-15,23H,1-2H3
InChIKeyYOZYHAPPAUXXBD-UHFFFAOYSA-N
XLogP5.91
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 6259817
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The IUPAC name of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile (CID 3656043) is 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The canonical SMILES for 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile is CC(C)c1ccccc1NC=C(C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The InChIKey is YOZYHAPPAUXXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-15(2)18-10-6-7-11-19(18)23-13-17(12-22)21-24-20(14-25-21)16-8-4-3-5-9-16/h3-11,13-15,23H,1-2H3.
What are the key properties of 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile?
2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile has a molecular weight of 345.47 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile is sourced from PubChem (CID 3656043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).