(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one

C28H20ClN3O4S — CID 2255747

About (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 2255747) has the molecular formula C28H20ClN3O4S and a molecular weight of 530.01 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 2255747
• Molecular Formula: C28H20ClN3O4S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.09
• IUPAC Name: (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C28H20ClN3O4S/c1-17-7-6-8-18(2)26(17)30-28-31(19-9-4-3-5-10-19)27(33)25(37-28)16-21-12-14-24(36-21)22-15-20(32(34)35)11-13-23(22)29/h3-16H,1-2H3/b25-16-,30-28-
• InChIKey: IWXAAWANXQSZDT-ZNFUCCHLSA-N
• XLogP: 7.93
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one (CID 2255747) is (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one is Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccccc1.

What is the InChIKey of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is IWXAAWANXQSZDT-ZNFUCCHLSA-N. The full InChI is InChI=1S/C28H20ClN3O4S/c1-17-7-6-8-18(2)26(17)30-28-31(19-9-4-3-5-10-19)27(33)25(37-28)16-21-12-14-24(36-21)22-15-20(32(34)35)11-13-23(22)29/h3-16H,1-2H3/b25-16-,30-28-.

What are the key properties of (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 530.01 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(2,6-dimethylphenyl)imino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2255747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).