2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

C33H26N4O14S4 — CID 173475472

About 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid

2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (PubChem CID 173475472) has the molecular formula C33H26N4O14S4 and a molecular weight of 830.85 g/mol. Its IUPAC name is 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• PubChem CID: 173475472
• Molecular Formula: C33H26N4O14S4
• Molecular Weight: 830.85 g/mol
• Exact Mass: 830.03
• IUPAC Name: 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)S/C(=c2/o/c(=c3/s/c(=C(/C=C4Sc5ccccc5N4CCCS(=O)(=O)O)c4ccccc4)c(=O)n3CC(=O)O)c(=O)n2CC(=O)O)C1=O
• InChI: InChI=1S/C33H26N4O14S4/c38-22(39)14-35-28(44)25(51-31(35)27-30(46)37(16-24(42)43)33(47)54-27)32-36(15-23(40)41)29(45)26(53-32)18(17-7-2-1-3-8-17)13-21-34(11-6-12-55(48,49)50)19-9-4-5-10-20(19)52-21/h1-5,7-10,13H,6,11-12,14-16H2,(H,38,39)(H,40,41)(H,42,43)(H,48,49,50)/b21-13?,26-18-,31-27+,32-25+
• InChIKey: VOVCEKPOSUVVLO-OIRXEYFTSA-N
• XLogP: 0.94
• TPSA: 264.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.85
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid (CID 173475472) is 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=c2/o/c(=c3/s/c(=C(/C=C4Sc5ccccc5N4CCCS(=O)(=O)O)c4ccccc4)c(=O)n3CC(=O)O)c(=O)n2CC(=O)O)C1=O.

What is the InChIKey of 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

The InChIKey is VOVCEKPOSUVVLO-OIRXEYFTSA-N. The full InChI is InChI=1S/C33H26N4O14S4/c38-22(39)14-35-28(44)25(51-31(35)27-30(46)37(16-24(42)43)33(47)54-27)32-36(15-23(40)41)29(45)26(53-32)18(17-7-2-1-3-8-17)13-21-34(11-6-12-55(48,49)50)19-9-4-5-10-20(19)52-21/h1-5,7-10,13H,6,11-12,14-16H2,(H,38,39)(H,40,41)(H,42,43)(H,48,49,50)/b21-13?,26-18-,31-27+,32-25+.

What are the key properties of 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid?

2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid has a molecular weight of 830.85 g/mol, XLogP of 0.94, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,5E)-2-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-5-[(5Z)-3-(carboxymethyl)-4-oxo-5-[1-phenyl-2-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-oxazolidin-3-yl]acetic acid is sourced from PubChem (CID 173475472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).