2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C31H36N2O3S3 — CID 58321554

About 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58321554) has the molecular formula C31H36N2O3S3 and a molecular weight of 580.84 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 58321554
• Molecular Formula: C31H36N2O3S3
• Molecular Weight: 580.84 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCSc1ccc(N2c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)cc3C3CCCC32)cc1
• InChI: InChI=1S/C31H36N2O3S3/c1-2-3-4-5-6-7-17-38-23-14-12-22(13-15-23)33-26-10-8-9-24(26)25-18-21(11-16-27(25)33)19-28-30(36)32(20-29(34)35)31(37)39-28/h11-16,18-19,24,26H,2-10,17,20H2,1H3,(H,34,35)/b28-19-
• InChIKey: FSBSDFSSOSADIE-USHMODERSA-N
• XLogP: 8.21
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.84
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 58321554) is 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCSc1ccc(N2c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)cc3C3CCCC32)cc1.

What is the InChIKey of 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is FSBSDFSSOSADIE-USHMODERSA-N. The full InChI is InChI=1S/C31H36N2O3S3/c1-2-3-4-5-6-7-17-38-23-14-12-22(13-15-23)33-26-10-8-9-24(26)25-18-21(11-16-27(25)33)19-28-30(36)32(20-29(34)35)31(37)39-28/h11-16,18-19,24,26H,2-10,17,20H2,1H3,(H,34,35)/b28-19-.

What are the key properties of 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 580.84 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-(4-octylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58321554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).