5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H14FN5O5S3 — CID 123626603

About 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 123626603) has the molecular formula C20H14FN5O5S3 and a molecular weight of 519.56 g/mol. Its IUPAC name is 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 123626603
• Molecular Formula: C20H14FN5O5S3
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.01
• IUPAC Name: 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: CS(=O)(=O)C(c1nnc(Cc2sc(=O)[nH]c2O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
• InChI: InChI=1S/C20H14FN5O5S3/c1-34(29,30)16(18-26-25-15(31-18)7-13-17(27)24-20(28)33-13)19-23-11-4-2-9(6-12(11)32-19)10-3-5-14(21)22-8-10/h2-6,8,16,27H,7H2,1H3,(H,24,28)
• InChIKey: OTEIHKWQGORJFN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 151.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 123626603) is 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is CS(=O)(=O)C(c1nnc(Cc2sc(=O)[nH]c2O)o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.

What is the InChIKey of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is OTEIHKWQGORJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O5S3/c1-34(29,30)16(18-26-25-15(31-18)7-13-17(27)24-20(28)33-13)19-23-11-4-2-9(6-12(11)32-19)10-3-5-14(21)22-8-10/h2-6,8,16,27H,7H2,1H3,(H,24,28).

What are the key properties of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 519.56 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 123626603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).