6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid

C38H38N4O7S5 — CID 58321565

About 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid

6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58321565) has the molecular formula C38H38N4O7S5 and a molecular weight of 823.08 g/mol. Its IUPAC name is 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58321565
• Molecular Formula: C38H38N4O7S5
• Molecular Weight: 823.08 g/mol
• Exact Mass: 822.13
• IUPAC Name: 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCN1C(=O)/C(=c2\s/c(=c3/s/c(=C\c4ccc5c(c4)C4CCCC4N5c4ccc(SC)cc4)c(=O)n3CC(=O)O)c(=O)n2CCCCCC(=O)O)SC1=S
• InChI: InChI=1S/C38H38N4O7S5/c1-3-39-34(48)32(54-38(39)50)36-40(17-6-4-5-10-29(43)44)35(49)31(53-36)37-41(20-30(45)46)33(47)28(52-37)19-21-11-16-27-25(18-21)24-8-7-9-26(24)42(27)22-12-14-23(51-2)15-13-22/h11-16,18-19,24,26H,3-10,17,20H2,1-2H3,(H,43,44)(H,45,46)/b28-19-,36-32+,37-31+
• InChIKey: LYDPRXKLIIBJTH-WGNCXOMOSA-N
• XLogP: 5.48
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid (CID 58321565) is 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid is CCN1C(=O)/C(=c2\s/c(=c3/s/c(=C\c4ccc5c(c4)C4CCCC4N5c4ccc(SC)cc4)c(=O)n3CC(=O)O)c(=O)n2CCCCCC(=O)O)SC1=S.

What is the InChIKey of 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is LYDPRXKLIIBJTH-WGNCXOMOSA-N. The full InChI is InChI=1S/C38H38N4O7S5/c1-3-39-34(48)32(54-38(39)50)36-40(17-6-4-5-10-29(43)44)35(49)31(53-36)37-41(20-30(45)46)33(47)28(52-37)19-21-11-16-27-25(18-21)24-8-7-9-26(24)42(27)22-12-14-23(51-2)15-13-22/h11-16,18-19,24,26H,3-10,17,20H2,1-2H3,(H,43,44)(H,45,46)/b28-19-,36-32+,37-31+.

What are the key properties of 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 823.08 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E,5E)-5-[(5Z)-3-(carboxymethyl)-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58321565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).