(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one

C34H34N3OS2+ — CID 136961972

About (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one

(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136961972) has the molecular formula C34H34N3OS2+ and a molecular weight of 564.80 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136961972
• Molecular Formula: C34H34N3OS2+
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C)cc2)s/c1=C\c1sc2ccccc2[n+]1CC
• InChI: InChI=1S/C34H34N3OS2/c1-4-35-29-10-6-7-12-30(29)39-32(35)21-33-36(5-2)34(38)31(40-33)20-23-15-18-28-26(19-23)25-9-8-11-27(25)37(28)24-16-13-22(3)14-17-24/h6-7,10,12-21,25,27H,4-5,8-9,11H2,1-3H3/q+1/b31-20+
• InChIKey: JGWUGUWVIHPMAX-AJBULDERSA-N
• XLogP: 6.21
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one (CID 136961972) is (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C)cc2)s/c1=C\c1sc2ccccc2[n+]1CC.

What is the InChIKey of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JGWUGUWVIHPMAX-AJBULDERSA-N. The full InChI is InChI=1S/C34H34N3OS2/c1-4-35-29-10-6-7-12-30(29)39-32(35)21-33-36(5-2)34(38)31(40-33)20-23-15-18-28-26(19-23)25-9-8-11-27(25)37(28)24-16-13-22(3)14-17-24/h6-7,10,12-21,25,27H,4-5,8-9,11H2,1-3H3/q+1/b31-20+.

What are the key properties of (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one?

(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 564.80 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136961972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).