3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C29H15N3O5S — CID 4710208

About 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4710208) has the molecular formula C29H15N3O5S and a molecular weight of 517.52 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4710208
• Molecular Formula: C29H15N3O5S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.07
• IUPAC Name: 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
• InChI: InChI=1S/C29H15N3O5S/c30-15-18(13-19-10-12-26(36-19)21-7-3-4-8-25(21)32(34)35)28-31-24(16-38-28)23-14-22-20-6-2-1-5-17(20)9-11-27(22)37-29(23)33/h1-14,16H
• InChIKey: OKSFMNWRUKKQTH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 123.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	7.30
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4710208) is 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1.

What is the InChIKey of 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is OKSFMNWRUKKQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N3O5S/c30-15-18(13-19-10-12-26(36-19)21-7-3-4-8-25(21)32(34)35)28-31-24(16-38-28)23-14-22-20-6-2-1-5-17(20)9-11-27(22)37-29(23)33/h1-14,16H.

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

3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 517.52 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4710208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).