3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C23H12ClN3OS2 — CID 4685882

About 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4685882) has the molecular formula C23H12ClN3OS2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4685882
• Molecular Formula: C23H12ClN3OS2
• Molecular Weight: 445.96 g/mol
• Exact Mass: 445.01
• IUPAC Name: 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C23H12ClN3OS2/c24-16-7-5-14(6-8-16)19-13-29-22(27-19)15(12-25)11-17-9-10-20(28-17)23-26-18-3-1-2-4-21(18)30-23/h1-11,13H
• InChIKey: SPLCSUDARKUIAR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 62.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4685882) is 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2nc3ccccc3s2)o1)c1nc(-c2ccc(Cl)cc2)cs1.

What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is SPLCSUDARKUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClN3OS2/c24-16-7-5-14(6-8-16)19-13-29-22(27-19)15(12-25)11-17-9-10-20(28-17)23-26-18-3-1-2-4-21(18)30-23/h1-11,13H.

What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 445.96 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4685882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).