2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide

C50H46N4O6S3Si — CID 90444288

About 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide

2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide (PubChem CID 90444288) has the molecular formula C50H46N4O6S3Si and a molecular weight of 923.23 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide
• PubChem CID: 90444288
• Molecular Formula: C50H46N4O6S3Si
• Molecular Weight: 923.23 g/mol
• Exact Mass: 922.23
• IUPAC Name: 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide
• SMILES: CO[Si](OC)(OC)c1ccc(NC(=O)Cn2c(=O)/c(=C\c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s/c2=C2/SC(=S)N(C)C2=O)cc1
• InChI: InChI=1S/C50H46N4O6S3Si/c1-52-48(57)46(63-50(52)61)49-53(31-45(55)51-36-21-25-38(26-22-36)64(58-2,59-3)60-4)47(56)44(62-49)30-33-20-27-43-41(29-33)39-16-11-17-42(39)54(43)37-23-18-32(19-24-37)28-40(34-12-7-5-8-13-34)35-14-9-6-10-15-35/h5-10,12-15,18-30,39,42H,11,16-17,31H2,1-4H3,(H,51,55)/b44-30+,49-46+
• InChIKey: BMNYXZPKXUFFBE-HXIMQAAKSA-N
• XLogP: 7.44
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.23
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide?

The IUPAC name of 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide (CID 90444288) is 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide.

What is the SMILES notation for 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide?

The canonical SMILES for 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide is CO[Si](OC)(OC)c1ccc(NC(=O)Cn2c(=O)/c(=C\c3ccc4c(c3)C3CCCC3N4c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)s/c2=C2/SC(=S)N(C)C2=O)cc1.

What is the InChIKey of 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide?

The InChIKey is BMNYXZPKXUFFBE-HXIMQAAKSA-N. The full InChI is InChI=1S/C50H46N4O6S3Si/c1-52-48(57)46(63-50(52)61)49-53(31-45(55)51-36-21-25-38(26-22-36)64(58-2,59-3)60-4)47(56)44(62-49)30-33-20-27-43-41(29-33)39-16-11-17-42(39)54(43)37-23-18-32(19-24-37)28-40(34-12-7-5-8-13-34)35-14-9-6-10-15-35/h5-10,12-15,18-30,39,42H,11,16-17,31H2,1-4H3,(H,51,55)/b44-30+,49-46+.

What are the key properties of 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide?

2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide has a molecular weight of 923.23 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide is sourced from PubChem (CID 90444288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).