4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C21H12BrFN4S2 — CID 2397838

About 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 2397838) has the molecular formula C21H12BrFN4S2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
• PubChem CID: 2397838
• Molecular Formula: C21H12BrFN4S2
• Molecular Weight: 483.39 g/mol
• Exact Mass: 481.97
• IUPAC Name: 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
• SMILES: N#Cc1ccc(C=Nn2c(-c3ccc(Br)s3)cs/c2=N\c2ccccc2F)cc1
• InChI: InChI=1S/C21H12BrFN4S2/c22-20-10-9-19(29-20)18-13-28-21(26-17-4-2-1-3-16(17)23)27(18)25-12-15-7-5-14(11-24)6-8-15/h1-10,12-13H/b25-12?,26-21-
• InChIKey: KIXPCHLIWVOFMA-ZYRAJNOTSA-N
• XLogP: 6.17
• TPSA: 53.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?

The IUPAC name of 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 2397838) is 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

What is the SMILES notation for 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?

The canonical SMILES for 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is N#Cc1ccc(C=Nn2c(-c3ccc(Br)s3)cs/c2=N\c2ccccc2F)cc1.

What is the InChIKey of 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?

The InChIKey is KIXPCHLIWVOFMA-ZYRAJNOTSA-N. The full InChI is InChI=1S/C21H12BrFN4S2/c22-20-10-9-19(29-20)18-13-28-21(26-17-4-2-1-3-16(17)23)27(18)25-12-15-7-5-14(11-24)6-8-15/h1-10,12-13H/b25-12?,26-21-.

What are the key properties of 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?

4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 483.39 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(5-bromothiophen-2-yl)-2-(2-fluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 2397838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).