2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C39H34N4O5S5 — CID 123390446

About 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 123390446) has the molecular formula C39H34N4O5S5 and a molecular weight of 799.06 g/mol. Its IUPAC name is 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 123390446
• Molecular Formula: C39H34N4O5S5
• Molecular Weight: 799.06 g/mol
• Exact Mass: 798.11
• IUPAC Name: 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1C(=O)/C(=c2\s/c(=c3/s/c(=C\c4ccc5c(c4)C4CCCC4N5c4ccc(SC)cc4)c(=O)n3CC(=O)O)c(=O)n2Cc2ccccc2)SC1=S
• InChI: InChI=1S/C39H34N4O5S5/c1-3-40-35(47)33(53-39(40)49)38-41(20-22-8-5-4-6-9-22)36(48)32(52-38)37-42(21-31(44)45)34(46)30(51-37)19-23-12-17-29-27(18-23)26-10-7-11-28(26)43(29)24-13-15-25(50-2)16-14-24/h4-6,8-9,12-19,26,28H,3,7,10-11,20-21H2,1-2H3,(H,44,45)/b30-19-,37-32+,38-33+
• InChIKey: HKGNXZIHWXYLOE-SKRPPCECSA-N
• XLogP: 5.88
• TPSA: 104.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 123390446) is 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=O)/C(=c2\s/c(=c3/s/c(=C\c4ccc5c(c4)C4CCCC4N5c4ccc(SC)cc4)c(=O)n3CC(=O)O)c(=O)n2Cc2ccccc2)SC1=S.

What is the InChIKey of 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HKGNXZIHWXYLOE-SKRPPCECSA-N. The full InChI is InChI=1S/C39H34N4O5S5/c1-3-40-35(47)33(53-39(40)49)38-41(20-22-8-5-4-6-9-22)36(48)32(52-38)37-42(21-31(44)45)34(46)30(51-37)19-23-12-17-29-27(18-23)26-10-7-11-28(26)43(29)24-13-15-25(50-2)16-14-24/h4-6,8-9,12-19,26,28H,3,7,10-11,20-21H2,1-2H3,(H,44,45)/b30-19-,37-32+,38-33+.

What are the key properties of 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 799.06 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5Z)-2-[(2E)-3-benzyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-5-[[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 123390446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).