(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C22H12Cl2N2O2S — CID 135847071

About (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 135847071) has the molecular formula C22H12Cl2N2O2S and a molecular weight of 439.32 g/mol. Its IUPAC name is (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 135847071
• Molecular Formula: C22H12Cl2N2O2S
• Molecular Weight: 439.32 g/mol
• Exact Mass: 438.00
• IUPAC Name: (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C(/O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H12Cl2N2O2S/c23-14-6-7-17(24)15(10-14)19-8-9-20(28-19)21(27)16(11-25)22-26-18(12-29-22)13-4-2-1-3-5-13/h1-10,12,27H/b21-16-
• InChIKey: PQLRWRXRWMPZGZ-PGMHBOJBSA-N
• XLogP: 7.33
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.32
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 135847071) is (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C(/O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1nc(-c2ccccc2)cs1.

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

The InChIKey is PQLRWRXRWMPZGZ-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H12Cl2N2O2S/c23-14-6-7-17(24)15(10-14)19-8-9-20(28-19)21(27)16(11-25)22-26-18(12-29-22)13-4-2-1-3-5-13/h1-10,12,27H/b21-16-.

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

(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 439.32 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135847071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).