4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C18H13FN4O4S — CID 137313432

About 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 137313432) has the molecular formula C18H13FN4O4S and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
• PubChem CID: 137313432
• Molecular Formula: C18H13FN4O4S
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.06
• IUPAC Name: 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
• SMILES: O=C(NC(CO)c1nc(-c2nc3ccc(O)cc3s2)no1)c1ccc(F)cc1
• InChI: InChI=1S/C18H13FN4O4S/c19-10-3-1-9(2-4-10)16(26)20-13(8-24)17-22-15(23-27-17)18-21-12-6-5-11(25)7-14(12)28-18/h1-7,13,24-25H,8H2,(H,20,26)
• InChIKey: BZRGZBUHSWUHBM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

The IUPAC name of 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 137313432) is 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

The canonical SMILES for 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is O=C(NC(CO)c1nc(-c2nc3ccc(O)cc3s2)no1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

The InChIKey is BZRGZBUHSWUHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O4S/c19-10-3-1-9(2-4-10)16(26)20-13(8-24)17-22-15(23-27-17)18-21-12-6-5-11(25)7-14(12)28-18/h1-7,13,24-25H,8H2,(H,20,26).

What are the key properties of 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?

4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 400.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-hydroxy-1-[3-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 137313432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).