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

C18H10BrClN2S — CID 3118456

IUPAC2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Cl)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H10BrClN2S/c19-15-6-3-5-13(9-15)17-11-23-18(22-17)14(10-21)8-12-4-1-2-7-16(12)20/h1-9,11H
InChIKeyPOMBWKWKFRMQSQ-UHFFFAOYSA-N
MW401.72 g/mol
LogP6.29
Rot. Bonds3

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

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3118456) has the molecular formula C18H10BrClN2S and a molecular weight of 401.72 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3118456
Molecular FormulaC18H10BrClN2S
Molecular Weight401.72 g/mol
Exact Mass399.94
IUPAC Name2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1Cl)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C18H10BrClN2S/c19-15-6-3-5-13(9-15)17-11-23-18(22-17)14(10-21)8-12-4-1-2-7-16(12)20/h1-9,11H
InChIKeyPOMBWKWKFRMQSQ-UHFFFAOYSA-N
XLogP6.29
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)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)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 7121287
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
CID 3836115
(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345070
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2753853
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 2840499
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(E)-3-(2-chlorophenyl)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864266
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3898172
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
(Z)-3-(2-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile (CID 3118456) is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1Cl)c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is POMBWKWKFRMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClN2S/c19-15-6-3-5-13(9-15)17-11-23-18(22-17)14(10-21)8-12-4-1-2-7-16(12)20/h1-9,11H.
What are the key properties of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile?
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 401.72 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3118456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).