3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid

C42H31N3O4S3 — CID 163861839

About 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid

3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 163861839) has the molecular formula C42H31N3O4S3 and a molecular weight of 737.93 g/mol. Its IUPAC name is 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 163861839
• Molecular Formula: C42H31N3O4S3
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.15
• IUPAC Name: 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCn1c(=O)/c(=C/c2ccc3c(c2)C2c4ccccc4CC2N3c2ccc3ccccc3c2)s/c1=C1/SC(=S)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C42H31N3O4S3/c46-36(47)18-19-43-39(48)35(51-41(43)38-40(49)44(42(50)52-38)24-25-8-2-1-3-9-25)21-26-14-17-33-32(20-26)37-31-13-7-6-12-29(31)23-34(37)45(33)30-16-15-27-10-4-5-11-28(27)22-30/h1-17,20-22,34,37H,18-19,23-24H2,(H,46,47)/b35-21-,41-38+
• InChIKey: PDFKHPVBIRDXCU-DGPRHCARSA-N
• XLogP: 6.74
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	6.74
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid (CID 163861839) is 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCn1c(=O)/c(=C/c2ccc3c(c2)C2c4ccccc4CC2N3c2ccc3ccccc3c2)s/c1=C1/SC(=S)N(Cc2ccccc2)C1=O.

What is the InChIKey of 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is PDFKHPVBIRDXCU-DGPRHCARSA-N. The full InChI is InChI=1S/C42H31N3O4S3/c46-36(47)18-19-43-39(48)35(51-41(43)38-40(49)44(42(50)52-38)24-25-8-2-1-3-9-25)21-26-14-17-33-32(20-26)37-31-13-7-6-12-29(31)23-34(37)45(33)30-16-15-27-10-4-5-11-28(27)22-30/h1-17,20-22,34,37H,18-19,23-24H2,(H,46,47)/b35-21-,41-38+.

What are the key properties of 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid?

3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 737.93 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,5Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(5-naphthalen-2-yl-6,10b-dihydro-5aH-indeno[2,1-b]indol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 163861839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).