ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

C55H59N3O6S3 — CID 118667597

About ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 118667597) has the molecular formula C55H59N3O6S3 and a molecular weight of 954.29 g/mol. Its IUPAC name is ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 118667597
• Molecular Formula: C55H59N3O6S3
• Molecular Weight: 954.29 g/mol
• Exact Mass: 953.36
• IUPAC Name: ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)Cn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C1/SC(=S)N(CCCCCCCCCCCCOC=O)C1=O
• InChI: InChI=1S/C55H59N3O6S3/c1-2-64-50(60)37-57-52(61)49(66-54(57)51-53(62)56(55(65)67-51)32-17-9-7-5-3-4-6-8-10-18-33-63-38-59)36-40-28-31-48-46(35-40)44-24-19-25-47(44)58(48)43-29-26-39(27-30-43)34-45(41-20-13-11-14-21-41)42-22-15-12-16-23-42/h11-16,20-23,26-31,34-36,38,44,47H,2-10,17-19,24-25,32-33,37H2,1H3/b49-36+,54-51+
• InChIKey: ZMVXFAUJBLFADE-RWYNNVQMSA-N
• XLogP: 10.72
• TPSA: 98.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.29
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 118667597) is ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)Cn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C1/SC(=S)N(CCCCCCCCCCCCOC=O)C1=O.

What is the InChIKey of ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is ZMVXFAUJBLFADE-RWYNNVQMSA-N. The full InChI is InChI=1S/C55H59N3O6S3/c1-2-64-50(60)37-57-52(61)49(66-54(57)51-53(62)56(55(65)67-51)32-17-9-7-5-3-4-6-8-10-18-33-63-38-59)36-40-28-31-48-46(35-40)44-24-19-25-47(44)58(48)43-29-26-39(27-30-43)34-45(41-20-13-11-14-21-41)42-22-15-12-16-23-42/h11-16,20-23,26-31,34-36,38,44,47H,2-10,17-19,24-25,32-33,37H2,1H3/b49-36+,54-51+.

What are the key properties of ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 954.29 g/mol, XLogP of 10.72, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-[3-(12-formyloxydodecyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 118667597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).