2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid

C21H17Cl3N4O6S2 — CID 11650062

About 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid

2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 11650062) has the molecular formula C21H17Cl3N4O6S2 and a molecular weight of 591.88 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 11650062
• Molecular Formula: C21H17Cl3N4O6S2
• Molecular Weight: 591.88 g/mol
• Exact Mass: 589.97
• IUPAC Name: 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid
• SMILES: COc1cc(C2SC(CC(=O)O)C(=O)N2n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)ccc1O
• InChI: InChI=1S/C21H17Cl3N4O6S2/c1-33-14-4-9(2-3-13(14)29)20-28(19(32)15(36-20)7-17(30)31)27-16(25-26-21(27)35)8-34-18-11(23)5-10(22)6-12(18)24/h2-6,15,20,29H,7-8H2,1H3,(H,26,35)(H,30,31)
• InChIKey: UASFKZHEMUOTAQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 129.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.88
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid (CID 11650062) is 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid is COc1cc(C2SC(CC(=O)O)C(=O)N2n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)ccc1O.

What is the InChIKey of 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is UASFKZHEMUOTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O6S2/c1-33-14-4-9(2-3-13(14)29)20-28(19(32)15(36-20)7-17(30)31)27-16(25-26-21(27)35)8-34-18-11(23)5-10(22)6-12(18)24/h2-6,15,20,29H,7-8H2,1H3,(H,26,35)(H,30,31).

What are the key properties of 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid?

2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 591.88 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 11650062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).