2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile

C17H9BrClN3OS — CID 4206918

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile (PubChem CID 4206918) has the molecular formula C17H9BrClN3OS and a molecular weight of 418.70 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
• PubChem CID: 4206918
• Molecular Formula: C17H9BrClN3OS
• Molecular Weight: 418.70 g/mol
• Exact Mass: 416.93
• IUPAC Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
• SMILES: N#CC(=C(O)c1ccc(Cl)nc1)c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C17H9BrClN3OS/c18-12-4-1-10(2-5-12)14-9-24-17(22-14)13(7-20)16(23)11-3-6-15(19)21-8-11/h1-6,8-9,23H
• InChIKey: WVFHJMDZZWGYJI-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 69.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile?

The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile (CID 4206918) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile.

What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile?

The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile is N#CC(=C(O)c1ccc(Cl)nc1)c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile?

The InChIKey is WVFHJMDZZWGYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClN3OS/c18-12-4-1-10(2-5-12)14-9-24-17(22-14)13(7-20)16(23)11-3-6-15(19)21-8-11/h1-6,8-9,23H.

What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile?

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 418.70 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 4206918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).