[5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid

C24H24F3N3O7S3 — CID 90082232

About [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid

[5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid (PubChem CID 90082232) has the molecular formula C24H24F3N3O7S3 and a molecular weight of 619.67 g/mol. Its IUPAC name is [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid
• PubChem CID: 90082232
• Molecular Formula: C24H24F3N3O7S3
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.07
• IUPAC Name: [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid
• SMILES: CCCCOc1ccc(-c2ccc3nc(C(c4nnc(CS(=O)(=O)O)o4)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1
• InChI: InChI=1S/C24H24F3N3O7S3/c1-2-3-11-36-17-7-4-15(5-8-17)16-6-9-18-19(13-16)38-23(28-18)21(39(31,32)12-10-24(25,26)27)22-30-29-20(37-22)14-40(33,34)35/h4-9,13,21H,2-3,10-12,14H2,1H3,(H,33,34,35)
• InChIKey: XRWDLJHYLXHCGS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 149.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid?

The IUPAC name of [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid (CID 90082232) is [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid.

What is the SMILES notation for [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid?

The canonical SMILES for [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid is CCCCOc1ccc(-c2ccc3nc(C(c4nnc(CS(=O)(=O)O)o4)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1.

What is the InChIKey of [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid?

The InChIKey is XRWDLJHYLXHCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O7S3/c1-2-3-11-36-17-7-4-15(5-8-17)16-6-9-18-19(13-16)38-23(28-18)21(39(31,32)12-10-24(25,26)27)22-30-29-20(37-22)14-40(33,34)35/h4-9,13,21H,2-3,10-12,14H2,1H3,(H,33,34,35).

What are the key properties of [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid?

[5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid has a molecular weight of 619.67 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-(4-butoxyphenyl)-1,3-benzothiazol-2-yl]-(3,3,3-trifluoropropylsulfonyl)methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid is sourced from PubChem (CID 90082232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).