2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

C18H16N5O6S3- — CID 90056742

About 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90056742) has the molecular formula C18H16N5O6S3- and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056742
• Molecular Formula: C18H16N5O6S3-
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.03
• IUPAC Name: 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• SMILES: COc1cc(-c2ccc3nc(C(c4nnc(CNS(=O)[O-])o4)S(C)(=O)=O)sc3c2)ccn1
• InChI: InChI=1S/C18H17N5O6S3/c1-28-14-8-11(5-6-19-14)10-3-4-12-13(7-10)30-18(21-12)16(32(2,26)27)17-23-22-15(29-17)9-20-31(24)25/h3-8,16,20H,9H2,1-2H3,(H,24,25)/p-1
• InChIKey: PKBFJZPAASVSGG-UHFFFAOYSA-M
• XLogP: 1.77
• TPSA: 160.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (CID 90056742) is 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is COc1cc(-c2ccc3nc(C(c4nnc(CNS(=O)[O-])o4)S(C)(=O)=O)sc3c2)ccn1.

What is the InChIKey of 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The InChIKey is PKBFJZPAASVSGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N5O6S3/c1-28-14-8-11(5-6-19-14)10-3-4-12-13(7-10)30-18(21-12)16(32(2,26)27)17-23-22-15(29-17)9-20-31(24)25/h3-8,16,20H,9H2,1-2H3,(H,24,25)/p-1.

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

2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 494.56 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).