3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

C32H35N3O3S3 — CID 123855997

About 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 123855997) has the molecular formula C32H35N3O3S3 and a molecular weight of 605.85 g/mol. Its IUPAC name is 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 123855997
• Molecular Formula: C32H35N3O3S3
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.18
• IUPAC Name: 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(OC)cc3)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C32H35N3O3S3/c1-4-6-7-17-34-30(37)28(41-32(34)39)31-33(5-2)29(36)27(40-31)19-20-11-16-26-24(18-20)23-9-8-10-25(23)35(26)21-12-14-22(38-3)15-13-21/h11-16,18-19,23,25H,4-10,17H2,1-3H3
• InChIKey: XQZJAHPIYZOJFV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 54.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
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 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 123855997) is 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=c2sc(=Cc3ccc4c(c3)C3CCCC3N4c3ccc(OC)cc3)c(=O)n2CC)SC1=S.

What is the InChIKey of 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is XQZJAHPIYZOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S3/c1-4-6-7-17-34-30(37)28(41-32(34)39)31-33(5-2)29(36)27(40-31)19-20-11-16-26-24(18-20)23-9-8-10-25(23)35(26)21-12-14-22(38-3)15-13-21/h11-16,18-19,23,25H,4-10,17H2,1-3H3.

What are the key properties of 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 605.85 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 123855997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).