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

C16H8ClN3O3S — CID 3749661

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile (PubChem CID 3749661) has the molecular formula C16H8ClN3O3S and a molecular weight of 357.78 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
• PubChem CID: 3749661
• Molecular Formula: C16H8ClN3O3S
• Molecular Weight: 357.78 g/mol
• Exact Mass: 357.00
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc([N+](=O)[O-])o1)c1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C16H8ClN3O3S/c17-12-3-1-10(2-4-12)14-9-24-16(19-14)11(8-18)7-13-5-6-15(23-13)20(21)22/h1-7,9H
• InChIKey: GLRJEJBMFDVILE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 92.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.78
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile (CID 3749661) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile.

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

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

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

The InChIKey is GLRJEJBMFDVILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClN3O3S/c17-12-3-1-10(2-4-12)14-9-24-16(19-14)11(8-18)7-13-5-6-15(23-13)20(21)22/h1-7,9H.

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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile has a molecular weight of 357.78 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3749661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).