[2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C24H27N3O3S2 — CID 4851609

About [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

[2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 4851609) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 4851609
• Molecular Formula: C24H27N3O3S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.15
• IUPAC Name: [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCC(C)c1ccc(C(=O)COC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)cc1
• InChI: InChI=1S/C24H27N3O3S2/c1-5-15(2)18-9-11-19(12-10-18)20(28)13-30-21(29)14-31-24-27-26-23(32-24)25-22-16(3)7-6-8-17(22)4/h6-12,15H,5,13-14H2,1-4H3,(H,25,26)
• InChIKey: FXYLCNMBXMNKRM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 4851609) is [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCC(C)c1ccc(C(=O)COC(=O)CSc2nnc(Nc3c(C)cccc3C)s2)cc1.

What is the InChIKey of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is FXYLCNMBXMNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-5-15(2)18-9-11-19(12-10-18)20(28)13-30-21(29)14-31-24-27-26-23(32-24)25-22-16(3)7-6-8-17(22)4/h6-12,15H,5,13-14H2,1-4H3,(H,25,26).

What are the key properties of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

[2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 469.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4851609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).