4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

C23H14N2O6S4 — CID 91266172

About 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (PubChem CID 91266172) has the molecular formula C23H14N2O6S4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
• PubChem CID: 91266172
• Molecular Formula: C23H14N2O6S4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 541.97
• IUPAC Name: 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-n2c(O)c(C=C=Cc3sc(=S)n(-c4ccc(C(=O)O)cc4)c3O)sc2=S)cc1
• InChI: InChI=1S/C23H14N2O6S4/c26-18-16(34-22(32)24(18)14-8-4-12(5-9-14)20(28)29)2-1-3-17-19(27)25(23(33)35-17)15-10-6-13(7-11-15)21(30)31/h2-11,26-27H,(H,28,29)(H,30,31)
• InChIKey: SRCTUALGEDVMLZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 124.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?

The IUPAC name of 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (CID 91266172) is 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?

The canonical SMILES for 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(O)c(C=C=Cc3sc(=S)n(-c4ccc(C(=O)O)cc4)c3O)sc2=S)cc1.

What is the InChIKey of 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?

The InChIKey is SRCTUALGEDVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O6S4/c26-18-16(34-22(32)24(18)14-8-4-12(5-9-14)20(28)29)2-1-3-17-19(27)25(23(33)35-17)15-10-6-13(7-11-15)21(30)31/h2-11,26-27H,(H,28,29)(H,30,31).

What are the key properties of 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?

4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid has a molecular weight of 542.64 g/mol, XLogP of 5.98, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is sourced from PubChem (CID 91266172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).