2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

C18H17N6O6S3- — CID 90056689

About 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole

2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (PubChem CID 90056689) has the molecular formula C18H17N6O6S3- and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056689
• Molecular Formula: C18H17N6O6S3-
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.04
• IUPAC Name: 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
• SMILES: Cn1ccc(-c2ccc3sc(C(c4nnc(CNNS(=O)[O-])o4)S(C)(=O)=O)nc3c2)cc1=O
• InChI: InChI=1S/C18H18N6O6S3/c1-24-6-5-11(8-15(24)25)10-3-4-13-12(7-10)20-18(31-13)16(33(2,28)29)17-22-21-14(30-17)9-19-23-32(26)27/h3-8,16,19,23H,9H2,1-2H3,(H,26,27)/p-1
• InChIKey: CAFOPEIIVOXQHZ-UHFFFAOYSA-M
• XLogP: 0.57
• TPSA: 172.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole (CID 90056689) is 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is Cn1ccc(-c2ccc3sc(C(c4nnc(CNNS(=O)[O-])o4)S(C)(=O)=O)nc3c2)cc1=O.

What is the InChIKey of 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole?

The InChIKey is CAFOPEIIVOXQHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N6O6S3/c1-24-6-5-11(8-15(24)25)10-3-4-13-12(7-10)20-18(31-13)16(33(2,28)29)17-22-21-14(30-17)9-19-23-32(26)27/h3-8,16,19,23H,9H2,1-2H3,(H,26,27)/p-1.

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

2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole has a molecular weight of 509.57 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).