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

C29H24N4O16S4 — CID 91265909

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

2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 91265909) has the molecular formula C29H24N4O16S4 and a molecular weight of 812.79 g/mol. Its IUPAC name is 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 91265909
• Molecular Formula: C29H24N4O16S4
• Molecular Weight: 812.79 g/mol
• Exact Mass: 812.01
• IUPAC Name: 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC(C=c1s/c(=c2/sc(=C3SC(=O)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O)=C1Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3
• InChI: InChI=1S/C29H24N4O16S4/c1-12(26-30(3-2-4-53(44,45)46)13-6-15-16(48-11-47-15)7-14(13)49-26)5-17-23(40)31(8-18(34)35)27(50-17)21-24(41)32(9-19(36)37)28(51-21)22-25(42)33(10-20(38)39)29(43)52-22/h5-7H,2-4,8-11H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,44,45,46)/b17-5?,26-12?,27-21+,28-22?
• InChIKey: WNTNFESQYAFOSB-AEZZGOMPSA-N
• XLogP: -0.61
• TPSA: 278.58 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	-0.61
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 91265909) is 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid is CC(C=c1s/c(=c2/sc(=C3SC(=O)N(CC(=O)O)C3=O)n(CC(=O)O)c2=O)n(CC(=O)O)c1=O)=C1Oc2cc3c(cc2N1CCCS(=O)(=O)O)OCO3.

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

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

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

2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 812.79 g/mol, XLogP of -0.61, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[3-(carboxymethyl)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[2-[7-(3-sulfopropyl)-[1,3]dioxolo[4,5-f][1,3]benzoxazol-6-ylidene]propylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 91265909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).