3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H9BrCl3N3S — CID 2839764

About 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2839764) has the molecular formula C21H9BrCl3N3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2839764
• Molecular Formula: C21H9BrCl3N3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 518.88
• IUPAC Name: 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cc2cc(Br)ccc2nc1Cl)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C21H9BrCl3N3S/c22-15-2-4-18-12(7-15)5-13(20(25)27-18)6-14(9-26)21-28-19(10-29-21)11-1-3-16(23)17(24)8-11/h1-8,10H
• InChIKey: OSLCETFDQDPBAE-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 49.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2839764) is 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1cc2cc(Br)ccc2nc1Cl)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is OSLCETFDQDPBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9BrCl3N3S/c22-15-2-4-18-12(7-15)5-13(20(25)27-18)6-14(9-26)21-28-19(10-29-21)11-1-3-16(23)17(24)8-11/h1-8,10H.

What are the key properties of 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 521.65 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromo-2-chloroquinolin-3-yl)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2839764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).