4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid

C32H26N4O11S5 — CID 173475454

About 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid

4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 173475454) has the molecular formula C32H26N4O11S5 and a molecular weight of 802.91 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 173475454
• Molecular Formula: C32H26N4O11S5
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.02
• IUPAC Name: 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: C/C(C=c1s/c(=c2/s/c(=C3/SC(=S)N(C)C3=O)n(CC(=O)O)c2=O)n(-c2ccc(C(=O)O)cc2)c1=O)=C1\Oc2ccccc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C32H26N4O11S5/c1-16(28-34(12-5-13-52(44,45)46)19-6-3-4-7-20(19)47-28)14-21-25(39)36(18-10-8-17(9-11-18)31(42)43)30(49-21)24-27(41)35(15-22(37)38)29(50-24)23-26(40)33(2)32(48)51-23/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,37,38)(H,42,43)(H,44,45,46)/b21-14?,28-16+,29-23+,30-24+
• InChIKey: UYJMSCPLRJICGW-KFGLESKMSA-N
• XLogP: 1.98
• TPSA: 205.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid (CID 173475454) is 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid is C/C(C=c1s/c(=c2/s/c(=C3/SC(=S)N(C)C3=O)n(CC(=O)O)c2=O)n(-c2ccc(C(=O)O)cc2)c1=O)=C1\Oc2ccccc2N1CCCS(=O)(=O)O.

What is the InChIKey of 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is UYJMSCPLRJICGW-KFGLESKMSA-N. The full InChI is InChI=1S/C32H26N4O11S5/c1-16(28-34(12-5-13-52(44,45)46)19-6-3-4-7-20(19)47-28)14-21-25(39)36(18-10-8-17(9-11-18)31(42)43)30(49-21)24-27(41)35(15-22(37)38)29(50-24)23-26(40)33(2)32(48)51-23/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,37,38)(H,42,43)(H,44,45,46)/b21-14?,28-16+,29-23+,30-24+.

What are the key properties of 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid?

4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 802.91 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-3-(carboxymethyl)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-5-[(2E)-2-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]propylidene]-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 173475454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).