(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H18ClNO3S2 — CID 6528194

About (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528194) has the molecular formula C25H18ClNO3S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6528194
• Molecular Formula: C25H18ClNO3S2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.04
• IUPAC Name: (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(=O)c1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)cc1
• InChI: InChI=1S/C25H18ClNO3S2/c1-16(28)19-7-11-21(12-8-19)27-24(29)23(32-25(27)31)14-18-3-2-4-22(13-18)30-15-17-5-9-20(26)10-6-17/h2-14H,15H2,1H3/b23-14-
• InChIKey: BBSNNWBKPLWJEM-UCQKPKSFSA-N
• XLogP: 6.53
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528194) is (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1ccc(N2C(=O)/C(=C/c3cccc(OCc4ccc(Cl)cc4)c3)SC2=S)cc1.

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

The InChIKey is BBSNNWBKPLWJEM-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H18ClNO3S2/c1-16(28)19-7-11-21(12-8-19)27-24(29)23(32-25(27)31)14-18-3-2-4-22(13-18)30-15-17-5-9-20(26)10-6-17/h2-14H,15H2,1H3/b23-14-.

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

(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.01 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).