12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid

C61H81N3O6S3 — CID 123960172

About 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid

12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid (PubChem CID 123960172) has the molecular formula C61H81N3O6S3 and a molecular weight of 1048.53 g/mol. Its IUPAC name is 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid
• PubChem CID: 123960172
• Molecular Formula: C61H81N3O6S3
• Molecular Weight: 1048.53 g/mol
• Exact Mass: 1047.53
• IUPAC Name: 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N3c4ccc(CC5SC(=C6SC(=S)N(CCCCCCCCCCCC(=O)O)C6=O)N(CC(=O)O)C5=O)cc4C4CCCC43)cc21
• InChI: InChI=1S/C61H81N3O6S3/c1-3-5-7-9-17-23-36-61(37-24-18-10-8-6-4-2)49-29-22-21-27-45(49)46-34-33-44(41-50(46)61)64-51-30-26-28-47(51)48-39-43(32-35-52(48)64)40-53-57(69)63(42-55(67)68)59(72-53)56-58(70)62(60(71)73-56)38-25-19-15-13-11-12-14-16-20-31-54(65)66/h21-22,27,29,32-35,39,41,47,51,53H,3-20,23-26,28,30-31,36-38,40,42H2,1-2H3,(H,65,66)(H,67,68)
• InChIKey: ITQCXCQMSCHAEC-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.53
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid?

The IUPAC name of 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid (CID 123960172) is 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid.

What is the SMILES notation for 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid?

The canonical SMILES for 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N3c4ccc(CC5SC(=C6SC(=S)N(CCCCCCCCCCCC(=O)O)C6=O)N(CC(=O)O)C5=O)cc4C4CCCC43)cc21.

What is the InChIKey of 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid?

The InChIKey is ITQCXCQMSCHAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H81N3O6S3/c1-3-5-7-9-17-23-36-61(37-24-18-10-8-6-4-2)49-29-22-21-27-45(49)46-34-33-44(41-50(46)61)64-51-30-26-28-47(51)48-39-43(32-35-52(48)64)40-53-57(69)63(42-55(67)68)59(72-53)56-58(70)62(60(71)73-56)38-25-19-15-13-11-12-14-16-20-31-54(65)66/h21-22,27,29,32-35,39,41,47,51,53H,3-20,23-26,28,30-31,36-38,40,42H2,1-2H3,(H,65,66)(H,67,68).

What are the key properties of 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid?

12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid has a molecular weight of 1048.53 g/mol, XLogP of 15.83, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-[3-(carboxymethyl)-5-[[4-(9,9-dioctylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]dodecanoic acid is sourced from PubChem (CID 123960172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).