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

C46H40N3OS2+ — CID 135980204

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

(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135980204) has the molecular formula C46H40N3OS2+ and a molecular weight of 714.98 g/mol. Its IUPAC name is (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135980204
• Molecular Formula: C46H40N3OS2+
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.26
• IUPAC Name: (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C/c1sc2ccccc2[n+]1C
• InChI: InChI=1S/C46H40N3OS2/c1-3-48-45(30-44-47(2)41-18-10-11-20-42(41)51-44)52-43(46(48)50)29-32-23-26-40-38(28-32)36-17-12-19-39(36)49(40)35-24-21-31(22-25-35)27-37(33-13-6-4-7-14-33)34-15-8-5-9-16-34/h4-11,13-16,18,20-30,36,39H,3,12,17,19H2,1-2H3/q+1/b43-29+
• InChIKey: LVQQQWYJPYBWMS-LYQDPQKGSA-N
• XLogP: 9.00
• TPSA: 29.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135980204) is (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C\c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s/c1=C/c1sc2ccccc2[n+]1C.

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

The InChIKey is LVQQQWYJPYBWMS-LYQDPQKGSA-N. The full InChI is InChI=1S/C46H40N3OS2/c1-3-48-45(30-44-47(2)41-18-10-11-20-42(41)51-44)52-43(46(48)50)29-32-23-26-40-38(28-32)36-17-12-19-39(36)49(40)35-24-21-31(22-25-35)27-37(33-13-6-4-7-14-33)34-15-8-5-9-16-34/h4-11,13-16,18,20-30,36,39H,3,12,17,19H2,1-2H3/q+1/b43-29+.

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

(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 714.98 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-3-ethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135980204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).