4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid

C34H29N5O13S4 — CID 59937501

About 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid

4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 59937501) has the molecular formula C34H29N5O13S4 and a molecular weight of 843.90 g/mol. Its IUPAC name is 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 59937501
• Molecular Formula: C34H29N5O13S4
• Molecular Weight: 843.90 g/mol
• Exact Mass: 843.06
• IUPAC Name: 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: CC(/C=c1\s/c(=c2/s/c(=C3\C(=O)N(C)C(=S)N3CC(=O)O)n(CC(=O)O)c2=O)n(-c2ccc(C(=O)O)cc2)c1=O)=C1\Oc2ccccc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C34H29N5O13S4/c1-17(30-36(12-5-13-56(49,50)51)20-6-3-4-7-21(20)52-30)14-22-27(44)39(19-10-8-18(9-11-19)33(47)48)32(54-22)26-29(46)38(16-24(42)43)31(55-26)25-28(45)35(2)34(53)37(25)15-23(40)41/h3-4,6-11,14H,5,12-13,15-16H2,1-2H3,(H,40,41)(H,42,43)(H,47,48)(H,49,50,51)/b22-14-,30-17+,31-25+,32-26+
• InChIKey: LPNGEEZCIJZVLJ-SMLWWJEFSA-N
• XLogP: 0.63
• TPSA: 246.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.90
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid (CID 59937501) is 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid is CC(/C=c1\s/c(=c2/s/c(=C3\C(=O)N(C)C(=S)N3CC(=O)O)n(CC(=O)O)c2=O)n(-c2ccc(C(=O)O)cc2)c1=O)=C1\Oc2ccccc2N1CCCS(=O)(=O)O.

What is the InChIKey of 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is LPNGEEZCIJZVLJ-SMLWWJEFSA-N. The full InChI is InChI=1S/C34H29N5O13S4/c1-17(30-36(12-5-13-56(49,50)51)20-6-3-4-7-21(20)52-30)14-22-27(44)39(19-10-8-18(9-11-19)33(47)48)32(54-22)26-29(46)38(16-24(42)43)31(55-26)25-28(45)35(2)34(53)37(25)15-23(40)41/h3-4,6-11,14H,5,12-13,15-16H2,1-2H3,(H,40,41)(H,42,43)(H,47,48)(H,49,50,51)/b22-14-,30-17+,31-25+,32-26+.

What are the key properties of 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 843.90 g/mol, XLogP of 0.63, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,5Z)-2-[(2E)-3-(carboxymethyl)-2-[3-(carboxymethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 59937501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).