(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H15BrN2S — CID 18558351

IUPAC(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C\c3ccc(Br)cc3)n2)cc1C
InChIInChI=1S/C20H15BrN2S/c1-13-3-6-16(9-14(13)2)19-12-24-20(23-19)17(11-22)10-15-4-7-18(21)8-5-15/h3-10,12H,1-2H3/b17-10-
InChIKeyUGCRIKRPGONQDA-YVLHZVERSA-N
MW395.33 g/mol
LogP6.25
Rot. Bonds3

About (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18558351) has the molecular formula C20H15BrN2S and a molecular weight of 395.33 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18558351
Molecular FormulaC20H15BrN2S
Molecular Weight395.33 g/mol
Exact Mass394.01
IUPAC Name(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C\c3ccc(Br)cc3)n2)cc1C
InChIInChI=1S/C20H15BrN2S/c1-13-3-6-16(9-14(13)2)19-12-24-20(23-19)17(11-22)10-15-4-7-18(21)8-5-15/h3-10,12H,1-2H3/b17-10-
InChIKeyUGCRIKRPGONQDA-YVLHZVERSA-N
XLogP6.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-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

3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345054
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135657870
(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6009555
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2839828

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18558351) is (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(Br)cc3)n2)cc1C.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is UGCRIKRPGONQDA-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15BrN2S/c1-13-3-6-16(9-14(13)2)19-12-24-20(23-19)17(11-22)10-15-4-7-18(21)8-5-15/h3-10,12H,1-2H3/b17-10-.
What are the key properties of (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 395.33 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).