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

C34H37N3O4S3 — CID 177419539

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

2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 177419539) has the molecular formula C34H37N3O4S3 and a molecular weight of 647.89 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 177419539
• Molecular Formula: C34H37N3O4S3
• Molecular Weight: 647.89 g/mol
• Exact Mass: 647.19
• IUPAC Name: 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCCCCCN1C(=O)/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)O)SC1=S
• InChI: InChI=1S/C34H37N3O4S3/c1-2-3-4-5-6-10-18-35-32(41)30(44-34(35)42)33-36(21-29(38)39)31(40)28(43-33)20-22-16-17-27-25(19-22)24-14-11-15-26(24)37(27)23-12-8-7-9-13-23/h7-9,12-13,16-17,19-20,24,26H,2-6,10-11,14-15,18,21H2,1H3,(H,38,39)/b28-20+,33-30-
• InChIKey: OPDRTNSBWOSRFV-CCJJHZOISA-N
• XLogP: 5.94
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 177419539) is 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCN1C(=O)/C(=c2/s/c(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)c(=O)n2CC(=O)O)SC1=S.

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

The InChIKey is OPDRTNSBWOSRFV-CCJJHZOISA-N. The full InChI is InChI=1S/C34H37N3O4S3/c1-2-3-4-5-6-10-18-35-32(41)30(44-34(35)42)33-36(21-29(38)39)31(40)28(43-33)20-22-16-17-27-25(19-22)24-14-11-15-26(24)37(27)23-12-8-7-9-13-23/h7-9,12-13,16-17,19-20,24,26H,2-6,10-11,14-15,18,21H2,1H3,(H,38,39)/b28-20+,33-30-.

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

2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 647.89 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 177419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).