1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate

C25H22F3N3O5S2 — CID 175169710

About 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate

1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate (PubChem CID 175169710) has the molecular formula C25H22F3N3O5S2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate
• PubChem CID: 175169710
• Molecular Formula: C25H22F3N3O5S2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.10
• IUPAC Name: 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC(C)Cc2nsc(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)oc3C)n2)cc1
• InChI: InChI=1S/C25H22F3N3O5S2/c1-14-7-9-19(10-8-14)38(33,34)36-15(2)11-22-29-24(37-31-22)30-23(32)20-13-21(35-16(20)3)17-5-4-6-18(12-17)25(26,27)28/h4-10,12-13,15H,11H2,1-3H3,(H,29,30,31,32)
• InChIKey: PVPSTKLYEWLVCS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate?

The IUPAC name of 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate (CID 175169710) is 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate.

What is the SMILES notation for 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate?

The canonical SMILES for 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)Cc2nsc(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)oc3C)n2)cc1.

What is the InChIKey of 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate?

The InChIKey is PVPSTKLYEWLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S2/c1-14-7-9-19(10-8-14)38(33,34)36-15(2)11-22-29-24(37-31-22)30-23(32)20-13-21(35-16(20)3)17-5-4-6-18(12-17)25(26,27)28/h4-10,12-13,15H,11H2,1-3H3,(H,29,30,31,32).

What are the key properties of 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate?

1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 565.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 175169710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).