5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

C23H21BrN2O4S — CID 3604637

About 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3604637) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3604637
• Molecular Formula: C23H21BrN2O4S
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.04
• IUPAC Name: 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: C#CCOc1cc(Br)c(C=C2S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC
• InChI: InChI=1S/C23H21BrN2O4S/c1-4-11-30-20-15-18(24)16(13-19(20)29-3)14-21-22(27)26(10-12-28-2)23(31-21)25-17-8-6-5-7-9-17/h1,5-9,13-15H,10-12H2,2-3H3/b21-14?,25-23-
• InChIKey: SXPSNPIFGOZFFN-DXHRAYGNSA-N
• XLogP: 4.72
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 3604637) is 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is C#CCOc1cc(Br)c(C=C2S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC.

What is the InChIKey of 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is SXPSNPIFGOZFFN-DXHRAYGNSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-4-11-30-20-15-18(24)16(13-19(20)29-3)14-21-22(27)26(10-12-28-2)23(31-21)25-17-8-6-5-7-9-17/h1,5-9,13-15H,10-12H2,2-3H3/b21-14?,25-23-.

What are the key properties of 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 501.40 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).