2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole

C24H18F4N6O6S3 — CID 122658060

About 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole

2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole (PubChem CID 122658060) has the molecular formula C24H18F4N6O6S3 and a molecular weight of 658.64 g/mol. Its IUPAC name is 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
• PubChem CID: 122658060
• Molecular Formula: C24H18F4N6O6S3
• Molecular Weight: 658.64 g/mol
• Exact Mass: 658.04
• IUPAC Name: 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
• SMILES: O=S(O)NNCc1nnc(C(c2nc3ccc(-c4ccc(F)nc4)cc3s2)S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C24H18F4N6O6S3/c25-19-8-4-15(10-29-19)14-3-7-17-18(9-14)41-23(31-17)21(22-33-32-20(39-22)11-30-34-42(35)36)43(37,38)12-13-1-5-16(6-2-13)40-24(26,27)28/h1-10,21,30,34H,11-12H2,(H,35,36)
• InChIKey: DKAORWJDFNRSJR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole (CID 122658060) is 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole is O=S(O)NNCc1nnc(C(c2nc3ccc(-c4ccc(F)nc4)cc3s2)S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)o1.

What is the InChIKey of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole?

The InChIKey is DKAORWJDFNRSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O6S3/c25-19-8-4-15(10-29-19)14-3-7-17-18(9-14)41-23(31-17)21(22-33-32-20(39-22)11-30-34-42(35)36)43(37,38)12-13-1-5-16(6-2-13)40-24(26,27)28/h1-10,21,30,34H,11-12H2,(H,35,36).

What are the key properties of 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole?

2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 658.64 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122658060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).