5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one

C19H15Cl3N4O2S2 — CID 11620334

About 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one

5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 11620334) has the molecular formula C19H15Cl3N4O2S2 and a molecular weight of 501.85 g/mol. Its IUPAC name is 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one
• PubChem CID: 11620334
• Molecular Formula: C19H15Cl3N4O2S2
• Molecular Weight: 501.85 g/mol
• Exact Mass: 499.97
• IUPAC Name: 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one
• SMILES: CC1SC(c2ccccc2)N(n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)C1=O
• InChI: InChI=1S/C19H15Cl3N4O2S2/c1-10-17(27)26(18(30-10)11-5-3-2-4-6-11)25-15(23-24-19(25)29)9-28-16-13(21)7-12(20)8-14(16)22/h2-8,10,18H,9H2,1H3,(H,24,29)
• InChIKey: ZSLGMMGCPSWSSR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.85
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one (CID 11620334) is 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one is CC1SC(c2ccccc2)N(n2c(COc3c(Cl)cc(Cl)cc3Cl)n[nH]c2=S)C1=O.

What is the InChIKey of 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one?

The InChIKey is ZSLGMMGCPSWSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N4O2S2/c1-10-17(27)26(18(30-10)11-5-3-2-4-6-11)25-15(23-24-19(25)29)9-28-16-13(21)7-12(20)8-14(16)22/h2-8,10,18H,9H2,1H3,(H,24,29).

What are the key properties of 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one?

5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 501.85 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-phenyl-3-[5-sulfanylidene-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11620334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).