2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

C25H18F3N4O5S3- — CID 90056687

About 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90056687) has the molecular formula C25H18F3N4O5S3- and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056687
• Molecular Formula: C25H18F3N4O5S3-
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.04
• IUPAC Name: 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• SMILES: O=S([O-])NCc1nnc(C(c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
• InChI: InChI=1S/C25H19F3N4O5S3/c26-25(27,28)18-9-6-16(7-10-18)17-8-11-19-20(12-17)38-24(30-19)22(23-32-31-21(37-23)13-29-39(33)34)40(35,36)14-15-4-2-1-3-5-15/h1-12,22,29H,13-14H2,(H,33,34)/p-1
• InChIKey: WOMCEPIBUFCQOP-UHFFFAOYSA-M
• XLogP: 4.95
• TPSA: 138.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (CID 90056687) is 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is O=S([O-])NCc1nnc(C(c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1.

What is the InChIKey of 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The InChIKey is WOMCEPIBUFCQOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19F3N4O5S3/c26-25(27,28)18-9-6-16(7-10-18)17-8-11-19-20(12-17)38-24(30-19)22(23-32-31-21(37-23)13-29-39(33)34)40(35,36)14-15-4-2-1-3-5-15/h1-12,22,29H,13-14H2,(H,33,34)/p-1.

What are the key properties of 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 607.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).