2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

C25H12ClN3O5S — CID 4710224

About 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 4710224) has the molecular formula C25H12ClN3O5S and a molecular weight of 501.91 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 4710224
• Molecular Formula: C25H12ClN3O5S
• Molecular Weight: 501.91 g/mol
• Exact Mass: 501.02
• IUPAC Name: 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
• InChI: InChI=1S/C25H12ClN3O5S/c26-17-3-7-23-15(9-17)11-20(25(30)34-23)21-13-35-24(28-21)16(12-27)10-19-6-8-22(33-19)14-1-4-18(5-2-14)29(31)32/h1-11,13H
• InChIKey: WHTMGTNKHRHXCO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 123.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 4710224) is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile.

What is the SMILES notation for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The canonical SMILES for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1.

What is the InChIKey of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?

The InChIKey is WHTMGTNKHRHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12ClN3O5S/c26-17-3-7-23-15(9-17)11-20(25(30)34-23)21-13-35-24(28-21)16(12-27)10-19-6-8-22(33-19)14-1-4-18(5-2-14)29(31)32/h1-11,13H.

What are the key properties of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?

2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 501.91 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4710224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).