4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid

C34H30N4O6S5 — CID 88893521

About 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid

4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid (PubChem CID 88893521) has the molecular formula C34H30N4O6S5 and a molecular weight of 750.97 g/mol. Its IUPAC name is 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid
• PubChem CID: 88893521
• Molecular Formula: C34H30N4O6S5
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.08
• IUPAC Name: 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid
• SMILES: CCN1C(=S)S/C(=c2/s/c(=c3/s/c(=C/c4ccc5c(c4)C4CCCC4N5c4ccc(C(=O)O)cc4)c(=O)n3CC(=O)O)c(=O)n2CC)C1=S
• InChI: InChI=1S/C34H30N4O6S5/c1-3-35-29(42)26(48-32(35)27-30(45)36(4-2)34(46)49-27)31-37(16-25(39)40)28(41)24(47-31)15-17-8-13-23-21(14-17)20-6-5-7-22(20)38(23)19-11-9-18(10-12-19)33(43)44/h8-15,20,22H,3-7,16H2,1-2H3,(H,39,40)(H,43,44)/b24-15+,31-26+,32-27+
• InChIKey: IWZVHYPAVRQVAN-JRFTUMGDSA-N
• XLogP: 4.63
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid?

The IUPAC name of 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid (CID 88893521) is 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid.

What is the SMILES notation for 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid?

The canonical SMILES for 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid is CCN1C(=S)S/C(=c2/s/c(=c3/s/c(=C/c4ccc5c(c4)C4CCCC4N5c4ccc(C(=O)O)cc4)c(=O)n3CC(=O)O)c(=O)n2CC)C1=S.

What is the InChIKey of 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid?

The InChIKey is IWZVHYPAVRQVAN-JRFTUMGDSA-N. The full InChI is InChI=1S/C34H30N4O6S5/c1-3-35-29(42)26(48-32(35)27-30(45)36(4-2)34(46)49-27)31-37(16-25(39)40)28(41)24(47-31)15-17-8-13-23-21(14-17)20-6-5-7-22(20)38(23)19-11-9-18(10-12-19)33(43)44/h8-15,20,22H,3-7,16H2,1-2H3,(H,39,40)(H,43,44)/b24-15+,31-26+,32-27+.

What are the key properties of 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid?

4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid has a molecular weight of 750.97 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(E)-[(2E)-3-(carboxymethyl)-2-[(2E)-3-ethyl-2-[3-ethyl-2,4-bis(sulfanylidene)-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzoic acid is sourced from PubChem (CID 88893521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).