(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione

C20H15BrClNO4S — CID 126063353

About (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126063353) has the molecular formula C20H15BrClNO4S and a molecular weight of 480.77 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126063353
• Molecular Formula: C20H15BrClNO4S
• Molecular Weight: 480.77 g/mol
• Exact Mass: 478.96
• IUPAC Name: (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C20H15BrClNO4S/c1-3-8-27-18-13(21)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)15-7-5-4-6-14(15)22/h3-7,9-11H,1,8H2,2H3/b17-11-
• InChIKey: FOBKDWMJLJTQKK-BOPFTXTBSA-N
• XLogP: 5.92
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.77
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126063353) is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC.

What is the InChIKey of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is FOBKDWMJLJTQKK-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H15BrClNO4S/c1-3-8-27-18-13(21)9-12(10-16(18)26-2)11-17-19(24)23(20(25)28-17)15-7-5-4-6-14(15)22/h3-7,9-11H,1,8H2,2H3/b17-11-.

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

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 480.77 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126063353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).