[5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid

C25H17F3N4O5S2 — CID 72945011

About [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid

[5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid (PubChem CID 72945011) has the molecular formula C25H17F3N4O5S2 and a molecular weight of 574.56 g/mol. Its IUPAC name is [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid
• PubChem CID: 72945011
• Molecular Formula: C25H17F3N4O5S2
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.06
• IUPAC Name: [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid
• SMILES: O=C(NC(c1nnc(CS(=O)(=O)O)o1)c1nc2ccc(-c3ccccc3)cc2s1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H17F3N4O5S2/c26-25(27,28)17-9-6-15(7-10-17)22(33)30-21(23-32-31-20(37-23)13-39(34,35)36)24-29-18-11-8-16(12-19(18)38-24)14-4-2-1-3-5-14/h1-12,21H,13H2,(H,30,33)(H,34,35,36)
• InChIKey: LNYGEGMRWMWDLM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 135.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid (CID 72945011) is [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid.

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

The canonical SMILES for [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid is O=C(NC(c1nnc(CS(=O)(=O)O)o1)c1nc2ccc(-c3ccccc3)cc2s1)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is LNYGEGMRWMWDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O5S2/c26-25(27,28)17-9-6-15(7-10-17)22(33)30-21(23-32-31-20(37-23)13-39(34,35)36)24-29-18-11-8-16(12-19(18)38-24)14-4-2-1-3-5-14/h1-12,21H,13H2,(H,30,33)(H,34,35,36).

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

[5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid has a molecular weight of 574.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(6-phenyl-1,3-benzothiazol-2-yl)-[[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3,4-oxadiazol-2-yl]methanesulfonic acid is sourced from PubChem (CID 72945011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).