2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

C22H21N6O6S3- — CID 90056746

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

2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (PubChem CID 90056746) has the molecular formula C22H21N6O6S3- and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056746
• Molecular Formula: C22H21N6O6S3-
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.07
• IUPAC Name: 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
• SMILES: CS(=O)(=O)C(c1nnc(CNNS(=O)[O-])o1)c1nc2ccc(-c3cccc(C(=O)N4CCC4)c3)cc2s1
• InChI: InChI=1S/C22H22N6O6S3/c1-37(32,33)19(20-26-25-18(34-20)12-23-27-36(30)31)21-24-16-7-6-14(11-17(16)35-21)13-4-2-5-15(10-13)22(29)28-8-3-9-28/h2,4-7,10-11,19,23,27H,3,8-9,12H2,1H3,(H,30,31)/p-1
• InChIKey: JPOQFFGQFPLKTP-UHFFFAOYSA-M
• XLogP: 1.71
• TPSA: 170.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	1.71
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-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (CID 90056746) is 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is CS(=O)(=O)C(c1nnc(CNNS(=O)[O-])o1)c1nc2ccc(-c3cccc(C(=O)N4CCC4)c3)cc2s1.

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

The InChIKey is JPOQFFGQFPLKTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N6O6S3/c1-37(32,33)19(20-26-25-18(34-20)12-23-27-36(30)31)21-24-16-7-6-14(11-17(16)35-21)13-4-2-5-15(10-13)22(29)28-8-3-9-28/h2,4-7,10-11,19,23,27H,3,8-9,12H2,1H3,(H,30,31)/p-1.

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

2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 561.65 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(azetidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).