2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

C28H22F6N5O6S3- — CID 90056779

About 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (PubChem CID 90056779) has the molecular formula C28H22F6N5O6S3- and a molecular weight of 734.70 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056779
• Molecular Formula: C28H22F6N5O6S3-
• Molecular Weight: 734.70 g/mol
• Exact Mass: 734.06
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
• SMILES: COCc1ccc(-c2ccc3nc(C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4nnc(CNNS(=O)[O-])o4)S(C)(=O)=O)sc3c2)cc1
• InChI: InChI=1S/C28H23F6N5O6S3/c1-44-14-15-3-5-16(6-4-15)17-7-8-21-22(9-17)46-25(36-21)26(48(2,42)43,24-38-37-23(45-24)13-35-39-47(40)41)18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h3-12,35,39H,13-14H2,1-2H3,(H,40,41)/p-1
• InChIKey: OXZRDPURVBBXRJ-UHFFFAOYSA-M
• XLogP: 5.26
• TPSA: 159.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (CID 90056779) is 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is COCc1ccc(-c2ccc3nc(C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4nnc(CNNS(=O)[O-])o4)S(C)(=O)=O)sc3c2)cc1.

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

The InChIKey is OXZRDPURVBBXRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23F6N5O6S3/c1-44-14-15-3-5-16(6-4-15)17-7-8-21-22(9-17)46-25(36-21)26(48(2,42)43,24-38-37-23(45-24)13-35-39-47(40)41)18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h3-12,35,39H,13-14H2,1-2H3,(H,40,41)/p-1.

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

2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 734.70 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).