ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate

C50H51N3O5S2 — CID 123989029

About ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 123989029) has the molecular formula C50H51N3O5S2 and a molecular weight of 838.11 g/mol. Its IUPAC name is ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 123989029
• Molecular Formula: C50H51N3O5S2
• Molecular Weight: 838.11 g/mol
• Exact Mass: 837.33
• IUPAC Name: ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCCCCCN1C(=O)SC(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)OCC)C1=O
• InChI: InChI=1S/C50H51N3O5S2/c1-3-5-6-7-8-15-29-51-48(56)46(60-50(51)57)49-52(33-45(54)58-4-2)47(55)44(59-49)32-35-25-28-43-41(31-35)39-21-16-22-42(39)53(43)38-26-23-34(24-27-38)30-40(36-17-11-9-12-18-36)37-19-13-10-14-20-37/h9-14,17-20,23-28,30-32,39,42H,3-8,15-16,21-22,29,33H2,1-2H3
• InChIKey: WDVYQYOCUKWSMQ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 88.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.11
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 123989029) is ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate is CCCCCCCCN1C(=O)SC(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c(=O)n2CC(=O)OCC)C1=O.

What is the InChIKey of ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is WDVYQYOCUKWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N3O5S2/c1-3-5-6-7-8-15-29-51-48(56)46(60-50(51)57)49-52(33-45(54)58-4-2)47(55)44(59-49)32-35-25-28-43-41(31-35)39-21-16-22-42(39)53(43)38-26-23-34(24-27-38)30-40(36-17-11-9-12-18-36)37-19-13-10-14-20-37/h9-14,17-20,23-28,30-32,39,42H,3-8,15-16,21-22,29,33H2,1-2H3.

What are the key properties of ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 838.11 g/mol, XLogP of 9.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 123989029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).