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

C26H20ClNO4S2 — CID 6528233

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

(5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528233) has the molecular formula C26H20ClNO4S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6528233
• Molecular Formula: C26H20ClNO4S2
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.05
• IUPAC Name: (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccc(C(C)=O)cc3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C26H20ClNO4S2/c1-16(29)18-8-10-20(11-9-18)28-25(30)24(34-26(28)33)14-17-7-12-22(23(13-17)31-2)32-15-19-5-3-4-6-21(19)27/h3-14H,15H2,1-2H3/b24-14-
• InChIKey: DAFKUXSTVWJCAE-OYKKKHCWSA-N
• XLogP: 6.54
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528233) is (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccc(C(C)=O)cc3)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is DAFKUXSTVWJCAE-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H20ClNO4S2/c1-16(29)18-8-10-20(11-9-18)28-25(30)24(34-26(28)33)14-17-7-12-22(23(13-17)31-2)32-15-19-5-3-4-6-21(19)27/h3-14H,15H2,1-2H3/b24-14-.

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

(5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 510.04 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).