2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C31H33ClN6O13S5 — CID 72584186

About 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 72584186) has the molecular formula C31H33ClN6O13S5 and a molecular weight of 893.42 g/mol. Its IUPAC name is 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 72584186
• Molecular Formula: C31H33ClN6O13S5
• Molecular Weight: 893.42 g/mol
• Exact Mass: 892.04
• IUPAC Name: 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1C(=CC=CC(C(N)=O)=c2sc(=C3SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)N(CCCS(=O)(=O)O)c2cc(SOON3CCOCC3)c(Cl)cc21
• InChI: InChI=1S/C31H33ClN6O13S5/c1-2-35-19-13-18(32)21(55-51-50-34-8-10-49-11-9-34)14-20(19)36(7-4-12-56(46,47)48)22(35)6-3-5-17(27(33)43)25-28(44)37(15-23(39)40)30(53-25)26-29(45)38(16-24(41)42)31(52)54-26/h3,5-6,13-14H,2,4,7-12,15-16H2,1H3,(H2,33,43)(H,39,40)(H,41,42)(H,46,47,48)
• InChIKey: RZPRZQUERUJTSC-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 251.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.42
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 72584186) is 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-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-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=CC=CC(C(N)=O)=c2sc(=C3SC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)N(CCCS(=O)(=O)O)c2cc(SOON3CCOCC3)c(Cl)cc21.

What is the InChIKey of 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is RZPRZQUERUJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O13S5/c1-2-35-19-13-18(32)21(55-51-50-34-8-10-49-11-9-34)14-20(19)36(7-4-12-56(46,47)48)22(35)6-3-5-17(27(33)43)25-28(44)37(15-23(39)40)30(53-25)26-29(45)38(16-24(41)42)31(52)54-26/h3,5-6,13-14H,2,4,7-12,15-16H2,1H3,(H2,33,43)(H,39,40)(H,41,42)(H,46,47,48).

What are the key properties of 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 893.42 g/mol, XLogP of 0.56, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-amino-5-[6-chloro-1-ethyl-5-morpholin-4-ylperoxysulfanyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]-1-oxopent-3-en-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 72584186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).