2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C29H24N4O16S4 — CID 173475435

About 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 173475435) has the molecular formula C29H24N4O16S4 and a molecular weight of 812.79 g/mol. Its IUPAC name is 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 173475435
• Molecular Formula: C29H24N4O16S4
• Molecular Weight: 812.79 g/mol
• Exact Mass: 812.01
• IUPAC Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: C/C(C=c1s/c(=c2/s/c(=C3/OC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O)=C1\Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3
• InChI: InChI=1S/C29H24N4O16S4/c1-12(26-30(3-2-4-53(43,44)45)13-6-15-16(47-11-46-15)7-14(13)48-26)5-17-23(40)31(8-18(34)35)28(51-17)22-25(42)32(9-19(36)37)27(52-22)21-24(41)33(10-20(38)39)29(50)49-21/h5-7H,2-4,8-11H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,43,44,45)/b17-5?,26-12+,27-21+,28-22+
• InChIKey: HWKFGUVTJWYWNK-VWPFQSBPSA-N
• XLogP: -1.16
• TPSA: 270.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.79
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 173475435) is 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is C/C(C=c1s/c(=c2/s/c(=C3/OC(=S)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O)=C1\Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3.

What is the InChIKey of 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HWKFGUVTJWYWNK-VWPFQSBPSA-N. The full InChI is InChI=1S/C29H24N4O16S4/c1-12(26-30(3-2-4-53(43,44)45)13-6-15-16(47-11-46-15)7-14(13)48-26)5-17-23(40)31(8-18(34)35)28(51-17)22-25(42)32(9-19(36)37)27(52-22)21-24(41)33(10-20(38)39)29(50)49-21/h5-7H,2-4,8-11H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,43,44,45)/b17-5?,26-12+,27-21+,28-22+.

What are the key properties of 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 812.79 g/mol, XLogP of -1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-5-[3-(carboxymethyl)-4-oxo-5-[(2E)-2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 173475435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).