(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H24ClNO3S2 — CID 126332491

About (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126332491) has the molecular formula C28H24ClNO3S2 and a molecular weight of 522.09 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126332491
• Molecular Formula: C28H24ClNO3S2
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.09
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H24ClNO3S2/c1-4-6-21-14-20(15-24(32-3)26(21)33-17-19-9-11-22(29)12-10-19)16-25-27(31)30(28(34)35-25)23-8-5-7-18(2)13-23/h4-5,7-16H,1,6,17H2,2-3H3/b25-16+
• InChIKey: AQTVMNZGRLTQPO-PCLIKHOPSA-N
• XLogP: 7.37
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	7.37
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': 'isolated_alkene', '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 (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126332491) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AQTVMNZGRLTQPO-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H24ClNO3S2/c1-4-6-21-14-20(15-24(32-3)26(21)33-17-19-9-11-22(29)12-10-19)16-25-27(31)30(28(34)35-25)23-8-5-7-18(2)13-23/h4-5,7-16H,1,6,17H2,2-3H3/b25-16+.

What are the key properties of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 522.09 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126332491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).