2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid

C42H33N3O5S — CID 76702108

About 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid

2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid (PubChem CID 76702108) has the molecular formula C42H33N3O5S and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid.

Molecular Properties

• Compound Name: 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
• PubChem CID: 76702108
• Molecular Formula: C42H33N3O5S
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.21
• IUPAC Name: 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
• SMILES: N#CC(C(=O)O)=c1sc(=CC=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(=O)n1CC(=O)O
• InChI: InChI=1S/C42H33N3O5S/c43-25-35(42(49)50)41-44(26-39(46)47)40(48)38(51-41)16-7-9-27-19-22-37-34(24-27)32-14-8-15-36(32)45(37)31-20-17-28(18-21-31)23-33(29-10-3-1-4-11-29)30-12-5-2-6-13-30/h1-7,9-13,16-24,32,36H,8,14-15,26H2,(H,46,47)(H,49,50)
• InChIKey: GIZDQMOQWCUGRL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

The IUPAC name of 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid (CID 76702108) is 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid.

What is the SMILES notation for 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

The canonical SMILES for 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid is N#CC(C(=O)O)=c1sc(=CC=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(=O)n1CC(=O)O.

What is the InChIKey of 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

The InChIKey is GIZDQMOQWCUGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O5S/c43-25-35(42(49)50)41-44(26-39(46)47)40(48)38(51-41)16-7-9-27-19-22-37-34(24-27)32-14-8-15-36(32)45(37)31-20-17-28(18-21-31)23-33(29-10-3-1-4-11-29)30-12-5-2-6-13-30/h1-7,9-13,16-24,32,36H,8,14-15,26H2,(H,46,47)(H,49,50).

What are the key properties of 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?

2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid has a molecular weight of 691.81 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(carboxymethyl)-5-[3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid is sourced from PubChem (CID 76702108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).