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

C27H16BrClN4S — CID 4710356

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4710356) has the molecular formula C27H16BrClN4S and a molecular weight of 543.88 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 4710356
• Molecular Formula: C27H16BrClN4S
• Molecular Weight: 543.88 g/mol
• Exact Mass: 542.00
• IUPAC Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C27H16BrClN4S/c28-22-10-6-18(7-11-22)25-17-34-27(31-25)20(15-30)14-21-16-33(24-4-2-1-3-5-24)32-26(21)19-8-12-23(29)13-9-19/h1-14,16-17H
• InChIKey: RBKZUTSLQIFMDS-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.88
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4710356) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is RBKZUTSLQIFMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrClN4S/c28-22-10-6-18(7-11-22)25-17-34-27(31-25)20(15-30)14-21-16-33(24-4-2-1-3-5-24)32-26(21)19-8-12-23(29)13-9-19/h1-14,16-17H.

What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 543.88 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 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-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4710356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).