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

C25H12Cl2N2O3S — CID 2960171

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

3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2960171) has the molecular formula C25H12Cl2N2O3S and a molecular weight of 491.36 g/mol. Its IUPAC name is 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2960171
• Molecular Formula: C25H12Cl2N2O3S
• Molecular Weight: 491.36 g/mol
• Exact Mass: 489.99
• IUPAC Name: 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C25H12Cl2N2O3S/c26-18-5-3-6-19(27)23(18)22-9-8-16(31-22)10-15(12-28)24-29-20(13-33-24)17-11-14-4-1-2-7-21(14)32-25(17)30/h1-11,13H
• InChIKey: VZWBCVLGJHTMDD-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 80.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.36
LogP ≤ 5	7.55
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 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2960171) is 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)c1nc(-c2cc3ccccc3oc2=O)cs1.

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

The InChIKey is VZWBCVLGJHTMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2N2O3S/c26-18-5-3-6-19(27)23(18)22-9-8-16(31-22)10-15(12-28)24-29-20(13-33-24)17-11-14-4-1-2-7-21(14)32-25(17)30/h1-11,13H.

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

3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 491.36 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2960171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).