[(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate

C31H28N2O4S3 — CID 118133703

About [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate

[(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate (PubChem CID 118133703) has the molecular formula C31H28N2O4S3 and a molecular weight of 588.78 g/mol. Its IUPAC name is [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate
• PubChem CID: 118133703
• Molecular Formula: C31H28N2O4S3
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.12
• IUPAC Name: [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate
• SMILES: C=CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3C4c3ccc(C)cc3)c(=O)n2COC=O)SC1=S
• InChI: InChI=1S/C31H28N2O4S3/c1-3-13-32-29(36)27(40-31(32)38)30-33(16-37-17-34)28(35)25(39-30)15-19-9-12-23-24(14-19)21-5-4-6-22(21)26(23)20-10-7-18(2)8-11-20/h3,7-12,14-15,17,21-22,26H,1,4-6,13,16H2,2H3/b25-15+,30-27+
• InChIKey: BIFKQSIPBNXLMH-HLMYEUOZSA-N
• XLogP: 4.36
• TPSA: 68.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate?

The IUPAC name of [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate (CID 118133703) is [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate.

What is the SMILES notation for [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate?

The canonical SMILES for [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate is C=CCN1C(=O)/C(=c2\s/c(=C/c3ccc4c(c3)C3CCCC3C4c3ccc(C)cc3)c(=O)n2COC=O)SC1=S.

What is the InChIKey of [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate?

The InChIKey is BIFKQSIPBNXLMH-HLMYEUOZSA-N. The full InChI is InChI=1S/C31H28N2O4S3/c1-3-13-32-29(36)27(40-31(32)38)30-33(16-37-17-34)28(35)25(39-30)15-19-9-12-23-24(14-19)21-5-4-6-22(21)26(23)20-10-7-18(2)8-11-20/h3,7-12,14-15,17,21-22,26H,1,4-6,13,16H2,2H3/b25-15+,30-27+.

What are the key properties of [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate?

[(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate has a molecular weight of 588.78 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-5-[[4-(4-methylphenyl)-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methylidene]-4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-3-yl]methyl formate is sourced from PubChem (CID 118133703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).