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

C29H14ClN3O5S — CID 6196965

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

(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6196965) has the molecular formula C29H14ClN3O5S and a molecular weight of 551.97 g/mol. Its IUPAC name is (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6196965
• Molecular Formula: C29H14ClN3O5S
• Molecular Weight: 551.97 g/mol
• Exact Mass: 551.03
• IUPAC Name: (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
• InChI: InChI=1S/C29H14ClN3O5S/c30-24-12-18(33(35)36)6-8-21(24)26-10-7-19(37-26)11-17(14-31)28-32-25(15-39-28)23-13-22-20-4-2-1-3-16(20)5-9-27(22)38-29(23)34/h1-13,15H/b17-11+
• InChIKey: NNGJETMRGBHNSJ-GZTJUZNOSA-N
• XLogP: 7.96
• TPSA: 123.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.97
LogP ≤ 5	7.96
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 (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6196965) is (E)-3-[5-(2-chloro-4-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 (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1.

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

The InChIKey is NNGJETMRGBHNSJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C29H14ClN3O5S/c30-24-12-18(33(35)36)6-8-21(24)26-10-7-19(37-26)11-17(14-31)28-32-25(15-39-28)23-13-22-20-4-2-1-3-16(20)5-9-27(22)38-29(23)34/h1-13,15H/b17-11+.

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

(E)-3-[5-(2-chloro-4-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 551.97 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2-chloro-4-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 6196965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).