(5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15BrClNO2S2 — CID 126338228

About (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338228) has the molecular formula C23H15BrClNO2S2 and a molecular weight of 516.87 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126338228
• Molecular Formula: C23H15BrClNO2S2
• Molecular Weight: 516.87 g/mol
• Exact Mass: 514.94
• IUPAC Name: (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)SC(=S)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H15BrClNO2S2/c24-19-12-16(6-11-20(19)28-14-15-4-2-1-3-5-15)13-21-22(27)26(23(29)30-21)18-9-7-17(25)8-10-18/h1-13H,14H2/b21-13-
• InChIKey: PYVQKMWCYNRIKG-BKUYFWCQSA-N
• XLogP: 7.09
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.87
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338228) is (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)SC(=S)N1c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PYVQKMWCYNRIKG-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15BrClNO2S2/c24-19-12-16(6-11-20(19)28-14-15-4-2-1-3-5-15)13-21-22(27)26(23(29)30-21)18-9-7-17(25)8-10-18/h1-13H,14H2/b21-13-.

What are the key properties of (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 516.87 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).