(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C20H10Cl2N2O5S — CID 50871047

About (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 50871047) has the molecular formula C20H10Cl2N2O5S and a molecular weight of 461.28 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 50871047
• Molecular Formula: C20H10Cl2N2O5S
• Molecular Weight: 461.28 g/mol
• Exact Mass: 459.97
• IUPAC Name: (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C20H10Cl2N2O5S/c21-11-2-1-3-12(8-11)23-19(25)18(30-20(23)26)10-14-5-7-17(29-14)15-9-13(24(27)28)4-6-16(15)22/h1-10H/b18-10+
• InChIKey: MSKAOOMHNAZUDZ-VCHYOVAHSA-N
• XLogP: 6.40
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.28
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 50871047) is (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is MSKAOOMHNAZUDZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H10Cl2N2O5S/c21-11-2-1-3-12(8-11)23-19(25)18(30-20(23)26)10-14-5-7-17(29-14)15-9-13(24(27)28)4-6-16(15)22/h1-10H/b18-10+.

What are the key properties of (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 461.28 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50871047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).