2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide

C85H74N6O5S6 — CID 121399734

About 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide

2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide (PubChem CID 121399734) has the molecular formula C85H74N6O5S6 and a molecular weight of 1451.97 g/mol. Its IUPAC name is 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide
• PubChem CID: 121399734
• Molecular Formula: C85H74N6O5S6
• Molecular Weight: 1451.97 g/mol
• Exact Mass: 1450.40
• IUPAC Name: 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide
• SMILES: CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(/C=C(\c3ccccc3)c3ccc(C(C)NC(=O)CN4C(=O)C(Cc5ccc6c(c5)C5CCCC5C6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)S/C4=C4/SC(=S)N(C)C4=O)cc3)cc2)s/c1=C1/SC(=S)N(C)C1=O
• InChI: InChI=1S/C85H74N6O5S6/c1-5-89-78(93)72(99-82(89)76-80(95)87(3)84(97)101-76)48-54-32-42-71-69(46-54)63-24-16-26-70(63)91(71)61-39-29-52(30-40-61)44-67(58-21-13-8-14-22-58)59-37-35-55(36-38-59)50(2)86-74(92)49-90-79(94)73(100-83(90)77-81(96)88(4)85(98)102-77)47-53-31-41-65-68(45-53)62-23-15-25-64(62)75(65)60-33-27-51(28-34-60)43-66(56-17-9-6-10-18-56)57-19-11-7-12-20-57/h6-14,17-22,27-46,48,50,62-64,70,73,75H,5,15-16,23-26,47,49H2,1-4H3,(H,86,92)/b67-44+,72-48+,82-76+,83-77+
• InChIKey: KQLBMSIJLJUFHK-HCJOMWPKSA-N
• XLogP: 16.37
• TPSA: 115.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.97
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide?

The IUPAC name of 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide (CID 121399734) is 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide?

The canonical SMILES for 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide is CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(/C=C(\c3ccccc3)c3ccc(C(C)NC(=O)CN4C(=O)C(Cc5ccc6c(c5)C5CCCC5C6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)S/C4=C4/SC(=S)N(C)C4=O)cc3)cc2)s/c1=C1/SC(=S)N(C)C1=O.

What is the InChIKey of 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide?

The InChIKey is KQLBMSIJLJUFHK-HCJOMWPKSA-N. The full InChI is InChI=1S/C85H74N6O5S6/c1-5-89-78(93)72(99-82(89)76-80(95)87(3)84(97)101-76)48-54-32-42-71-69(46-54)63-24-16-26-70(63)91(71)61-39-29-52(30-40-61)44-67(58-21-13-8-14-22-58)59-37-35-55(36-38-59)50(2)86-74(92)49-90-79(94)73(100-83(90)77-81(96)88(4)85(98)102-77)47-53-31-41-65-68(45-53)62-23-15-25-64(62)75(65)60-33-27-51(28-34-60)43-66(56-17-9-6-10-18-56)57-19-11-7-12-20-57/h6-14,17-22,27-46,48,50,62-64,70,73,75H,5,15-16,23-26,47,49H2,1-4H3,(H,86,92)/b67-44+,72-48+,82-76+,83-77+.

What are the key properties of 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide?

2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide has a molecular weight of 1451.97 g/mol, XLogP of 16.37, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]methyl]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[1-[4-[(E)-2-[4-[7-[(E)-[(2E)-3-ethyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]-1-phenylethenyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 121399734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).