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

C20H11BrN2OS — CID 4313225

IUPAC2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)c1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C20H11BrN2OS/c21-16-7-5-13(6-8-16)9-15(11-22)20-23-17(12-25-20)19-10-14-3-1-2-4-18(14)24-19/h1-10,12H
InChIKeyYMGXLYBEEIUMEI-UHFFFAOYSA-N
MW407.29 g/mol
LogP6.38
Rot. Bonds3

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

2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile (PubChem CID 4313225) has the molecular formula C20H11BrN2OS and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
PubChem CID4313225
Molecular FormulaC20H11BrN2OS
Molecular Weight407.29 g/mol
Exact Mass405.98
IUPAC Name2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)c1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C20H11BrN2OS/c21-16-7-5-13(6-8-16)9-15(11-22)20-23-17(12-25-20)19-10-14-3-1-2-4-18(14)24-19/h1-10,12H
InChIKeyYMGXLYBEEIUMEI-UHFFFAOYSA-N
XLogP6.38
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.29
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)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-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile
CID 75459402
3-(4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
(E)-3-(4-bromophenyl)-2-(4-dibenzothiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6009555
(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6052712
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721451
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2833713
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 3120938
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3833015
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile (CID 4313225) is 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Br)cc1)c1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is YMGXLYBEEIUMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2OS/c21-16-7-5-13(6-8-16)9-15(11-22)20-23-17(12-25-20)19-10-14-3-1-2-4-18(14)24-19/h1-10,12H.
What are the key properties of 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile?
2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 407.29 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 4313225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).