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

C20H15BrN2OS — CID 2840041

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1C=C(C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H15BrN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3
InChIKeyONKLDUABZHAXCY-UHFFFAOYSA-N
MW411.32 g/mol
LogP6.04
Rot. Bonds5

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile (PubChem CID 2840041) has the molecular formula C20H15BrN2OS and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
PubChem CID2840041
Molecular FormulaC20H15BrN2OS
Molecular Weight411.32 g/mol
Exact Mass410.01
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1C=C(C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H15BrN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3
InChIKeyONKLDUABZHAXCY-UHFFFAOYSA-N
XLogP6.04
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)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-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7121298
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 7121287
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile (CID 2840041) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile is CCOc1ccccc1C=C(C#N)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is ONKLDUABZHAXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 411.32 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2840041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).