2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C34H30N4O16S4 — CID 91543081

About 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 91543081) has the molecular formula C34H30N4O16S4 and a molecular weight of 878.89 g/mol. Its IUPAC name is 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 91543081
• Molecular Formula: C34H30N4O16S4
• Molecular Weight: 878.89 g/mol
• Exact Mass: 878.05
• IUPAC Name: 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1cc2c(cc1C)N(CCCS(=O)(=O)O)C(=CC(c1ccccc1)=c1s/c(=c3/sc(=C4OC(=O)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CS(=O)(=O)O)c1=O)O2
• InChI: InChI=1S/C34H30N4O16S4/c1-17-11-21-22(12-18(17)2)53-23(35(21)9-6-10-57(47,48)49)13-20(19-7-4-3-5-8-19)27-30(44)38(16-58(50,51)52)33(55-27)28-31(45)36(14-24(39)40)32(56-28)26-29(43)37(15-25(41)42)34(46)54-26/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,39,40)(H,41,42)(H,47,48,49)(H,50,51,52)/b23-13?,27-20?,32-26?,33-28+
• InChIKey: PCGQNVANMUESDT-LPUXCWPDSA-N
• XLogP: 0.36
• TPSA: 286.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.89
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 91543081) is 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is Cc1cc2c(cc1C)N(CCCS(=O)(=O)O)C(=CC(c1ccccc1)=c1s/c(=c3/sc(=C4OC(=O)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CS(=O)(=O)O)c1=O)O2.

What is the InChIKey of 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is PCGQNVANMUESDT-LPUXCWPDSA-N. The full InChI is InChI=1S/C34H30N4O16S4/c1-17-11-21-22(12-18(17)2)53-23(35(21)9-6-10-57(47,48)49)13-20(19-7-4-3-5-8-19)27-30(44)38(16-58(50,51)52)33(55-27)28-31(45)36(14-24(39)40)32(56-28)26-29(43)37(15-25(41)42)34(46)54-26/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,39,40)(H,41,42)(H,47,48,49)(H,50,51,52)/b23-13?,27-20?,32-26?,33-28+.

What are the key properties of 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 878.89 g/mol, XLogP of 0.36, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-oxazolidin-5-ylidene]-5-[5-[2-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]-1-phenylethylidene]-4-oxo-3-(sulfomethyl)-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 91543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).