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

C21H15FN4O5S3 — CID 123447216

IUPAC5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCS(=O)(=O)C(c1nnc(Cc2sc(=O)[nH]c2O)o1)c1nc2c(F)cc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H15FN4O5S3/c1-34(29,30)17(19-26-25-15(31-19)9-14-18(27)24-21(28)33-14)20-23-16-12(22)7-11(8-13(16)32-20)10-5-3-2-4-6-10/h2-8,17,27H,9H2,1H3,(H,24,28)
InChIKeyQCBPMZJOVYFZPN-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.67
Rot. Bonds6

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

5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 123447216) has the molecular formula C21H15FN4O5S3 and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID123447216
Molecular FormulaC21H15FN4O5S3
Molecular Weight518.57 g/mol
Exact Mass518.02
IUPAC Name5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCS(=O)(=O)C(c1nnc(Cc2sc(=O)[nH]c2O)o1)c1nc2c(F)cc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H15FN4O5S3/c1-34(29,30)17(19-26-25-15(31-19)9-14-18(27)24-21(28)33-14)20-23-16-12(22)7-11(8-13(16)32-20)10-5-3-2-4-6-10/h2-8,17,27H,9H2,1H3,(H,24,28)
InChIKeyQCBPMZJOVYFZPN-UHFFFAOYSA-N
XLogP3.67
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-fluoro-6-phenyl-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-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 123447216) is 5-[[5-[(4-fluoro-6-phenyl-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-[(4-fluoro-6-phenyl-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-[(4-fluoro-6-phenyl-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)c1nc2c(F)cc(-c3ccccc3)cc2s1.
What is the InChIKey of 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is QCBPMZJOVYFZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O5S3/c1-34(29,30)17(19-26-25-15(31-19)9-14-18(27)24-21(28)33-14)20-23-16-12(22)7-11(8-13(16)32-20)10-5-3-2-4-6-10/h2-8,17,27H,9H2,1H3,(H,24,28).
What are the key properties of 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[[5-[(4-fluoro-6-phenyl-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 518.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-fluoro-6-phenyl-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 123447216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).