2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid

C41H37N3O4S3 — CID 123330867

About 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid

2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid (PubChem CID 123330867) has the molecular formula C41H37N3O4S3 and a molecular weight of 731.97 g/mol. Its IUPAC name is 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid
• PubChem CID: 123330867
• Molecular Formula: C41H37N3O4S3
• Molecular Weight: 731.97 g/mol
• Exact Mass: 731.19
• IUPAC Name: 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid
• SMILES: CC(=CC=C(C)N1c2ccc(C=c3sc(=C4SC(=S)N(C)C4=O)n(CC(=O)O)c3=O)cc2C2CCCC21)C=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H37N3O4S3/c1-25(21-31(28-11-6-4-7-12-28)29-13-8-5-9-14-29)17-18-26(2)44-33-16-10-15-30(33)32-22-27(19-20-34(32)44)23-35-38(47)43(24-36(45)46)40(50-35)37-39(48)42(3)41(49)51-37/h4-9,11-14,17-23,30,33H,10,15-16,24H2,1-3H3,(H,45,46)
• InChIKey: LJUABZYKEMQFAW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.97
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid?

The IUPAC name of 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid (CID 123330867) is 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid.

What is the SMILES notation for 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid?

The canonical SMILES for 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid is CC(=CC=C(C)N1c2ccc(C=c3sc(=C4SC(=S)N(C)C4=O)n(CC(=O)O)c3=O)cc2C2CCCC21)C=C(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid?

The InChIKey is LJUABZYKEMQFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O4S3/c1-25(21-31(28-11-6-4-7-12-28)29-13-8-5-9-14-29)17-18-26(2)44-33-16-10-15-30(33)32-22-27(19-20-34(32)44)23-35-38(47)43(24-36(45)46)40(50-35)37-39(48)42(3)41(49)51-37/h4-9,11-14,17-23,30,33H,10,15-16,24H2,1-3H3,(H,45,46).

What are the key properties of 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid?

2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid has a molecular weight of 731.97 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(5-methyl-7,7-diphenylhepta-2,4,6-trien-2-yl)-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]acetic acid is sourced from PubChem (CID 123330867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).