5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one

C24H18FN3O3S — CID 30798426

IUPAC5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1c2ccccc2SC[C@@H]1c1ccccc1
InChIInChI=1S/C24H18FN3O3S/c25-18-12-10-17(11-13-18)23-26-27(24(30)31-23)14-22(29)28-19-8-4-5-9-21(19)32-15-20(28)16-6-2-1-3-7-16/h1-13,20H,14-15H2/t20-/m1/s1
InChIKeyHFBDAUJSAMBHOI-HXUWFJFHSA-N
MW447.49 g/mol
LogP4.52
Rot. Bonds4

About 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one

5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one (PubChem CID 30798426) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
PubChem CID30798426
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Name5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1c2ccccc2SC[C@@H]1c1ccccc1
InChIInChI=1S/C24H18FN3O3S/c25-18-12-10-17(11-13-18)23-26-27(24(30)31-23)14-22(29)28-19-8-4-5-9-21(19)32-15-20(28)16-6-2-1-3-7-16/h1-13,20H,14-15H2/t20-/m1/s1
InChIKeyHFBDAUJSAMBHOI-HXUWFJFHSA-N
XLogP4.52
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one (CID 30798426) is 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one is O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1c2ccccc2SC[C@@H]1c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one?
The InChIKey is HFBDAUJSAMBHOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c25-18-12-10-17(11-13-18)23-26-27(24(30)31-23)14-22(29)28-19-8-4-5-9-21(19)32-15-20(28)16-6-2-1-3-7-16/h1-13,20H,14-15H2/t20-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one?
5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one has a molecular weight of 447.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 30798426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).