(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H13ClINO4S — CID 126201198

About (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126201198) has the molecular formula C20H13ClINO4S and a molecular weight of 525.75 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126201198
• Molecular Formula: C20H13ClINO4S
• Molecular Weight: 525.75 g/mol
• Exact Mass: 524.93
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C#CCOc1c(I)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC
• InChI: InChI=1S/C20H13ClINO4S/c1-3-8-27-18-15(22)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)14-6-4-13(21)5-7-14/h1,4-7,9-11H,8H2,2H3/b17-11+
• InChIKey: RLJOFGNZMMANQE-GZTJUZNOSA-N
• XLogP: 5.21
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126201198) is (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1c(I)cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC.

What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RLJOFGNZMMANQE-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H13ClINO4S/c1-3-8-27-18-15(22)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)14-6-4-13(21)5-7-14/h1,4-7,9-11H,8H2,2H3/b17-11+.

What are the key properties of (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.75 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126201198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).