3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile

C19H12Br2N2S — CID 3139736

IUPAC3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1sc(C(C#N)=Cc2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H12Br2N2S/c1-12-18(14-4-8-17(21)9-5-14)23-19(24-12)15(11-22)10-13-2-6-16(20)7-3-13/h2-10H,1H3
InChIKeyYPFHXVWOOQCLEP-UHFFFAOYSA-N
MW460.19 g/mol
LogP6.71
Rot. Bonds3

About 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile

3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3139736) has the molecular formula C19H12Br2N2S and a molecular weight of 460.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3139736
Molecular FormulaC19H12Br2N2S
Molecular Weight460.19 g/mol
Exact Mass457.91
IUPAC Name3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1sc(C(C#N)=Cc2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H12Br2N2S/c1-12-18(14-4-8-17(21)9-5-14)23-19(24-12)15(11-22)10-13-2-6-16(20)7-3-13/h2-10H,1H3
InChIKeyYPFHXVWOOQCLEP-UHFFFAOYSA-N
XLogP6.71
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.19
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-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

N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3661237
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3706825
2,4-bis(4-bromophenyl)-5-methyl-1,3-thiazole
CID 78907473
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
1-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63524041
(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6009555
(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626
N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
CID 92947302
(E)-3-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 39373785
2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 9356521
(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
CID 24740283

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3139736) is 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1sc(C(C#N)=Cc2ccc(Br)cc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is YPFHXVWOOQCLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2N2S/c1-12-18(14-4-8-17(21)9-5-14)23-19(24-12)15(11-22)10-13-2-6-16(20)7-3-13/h2-10H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 460.19 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3139736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).