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

C25H13ClN2O3S — CID 6085188

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6085188) has the molecular formula C25H13ClN2O3S and a molecular weight of 456.91 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6085188
• Molecular Formula: C25H13ClN2O3S
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.03
• IUPAC Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C25H13ClN2O3S/c26-18-7-5-15(6-8-18)23-10-9-19(30-23)11-17(13-27)24-28-21(14-32-24)20-12-16-3-1-2-4-22(16)31-25(20)29/h1-12,14H/b17-11+
• InChIKey: FJRBOLPJUHQFHB-GZTJUZNOSA-N
• XLogP: 6.89
• TPSA: 80.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	6.89
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': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6085188) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nc(-c2cc3ccccc3oc2=O)cs1.

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

The InChIKey is FJRBOLPJUHQFHB-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H13ClN2O3S/c26-18-7-5-15(6-8-18)23-10-9-19(30-23)11-17(13-27)24-28-21(14-32-24)20-12-16-3-1-2-4-22(16)31-25(20)29/h1-12,14H/b17-11+.

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 456.91 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6085188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).