4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol

C20H16FN5O6S3 — CID 123647622

About 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol

4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol (PubChem CID 123647622) has the molecular formula C20H16FN5O6S3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol
• PubChem CID: 123647622
• Molecular Formula: C20H16FN5O6S3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.02
• IUPAC Name: 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol
• SMILES: CS(=O)(=O)C(c1nnc(CC2=C(O)NS(=O)(=O)N2)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1
• InChI: InChI=1S/C20H16FN5O6S3/c1-34(28,29)17(19-24-23-16(32-19)9-14-18(27)26-35(30,31)25-14)20-22-13-8-12(21)11(7-15(13)33-20)10-5-3-2-4-6-10/h2-8,17,25-27H,9H2,1H3
• InChIKey: NETKBXWAXCDRLT-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 164.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol?

The IUPAC name of 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol (CID 123647622) is 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol.

What is the SMILES notation for 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol?

The canonical SMILES for 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol is CS(=O)(=O)C(c1nnc(CC2=C(O)NS(=O)(=O)N2)o1)c1nc2cc(F)c(-c3ccccc3)cc2s1.

What is the InChIKey of 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol?

The InChIKey is NETKBXWAXCDRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O6S3/c1-34(28,29)17(19-24-23-16(32-19)9-14-18(27)26-35(30,31)25-14)20-22-13-8-12(21)11(7-15(13)33-20)10-5-3-2-4-6-10/h2-8,17,25-27H,9H2,1H3.

What are the key properties of 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol?

4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol has a molecular weight of 537.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(5-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-2,5-dihydro-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 123647622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).