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

C25H11Cl3N2O3S — CID 6196944

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

(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 6196944) has the molecular formula C25H11Cl3N2O3S and a molecular weight of 525.80 g/mol. Its IUPAC name is (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 6196944
• Molecular Formula: C25H11Cl3N2O3S
• Molecular Weight: 525.80 g/mol
• Exact Mass: 523.96
• IUPAC Name: (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
• InChI: InChI=1S/C25H11Cl3N2O3S/c26-16-2-5-23-14(7-16)9-18(25(31)33-23)21-12-34-24(30-21)15(11-29)8-17-3-6-22(32-17)13-1-4-19(27)20(28)10-13/h1-10,12H/b15-8+
• InChIKey: MTWTTYQMAMQCBM-OVCLIPMQSA-N
• XLogP: 8.20
• TPSA: 80.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	8.20
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)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile (CID 6196944) is (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1.

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

The InChIKey is MTWTTYQMAMQCBM-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H11Cl3N2O3S/c26-16-2-5-23-14(7-16)9-18(25(31)33-23)21-12-34-24(30-21)15(11-29)8-17-3-6-22(32-17)13-1-4-19(27)20(28)10-13/h1-10,12H/b15-8+.

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

(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 525.80 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6196944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).