[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate

C23H18FNO3S — CID 7696315

IUPAC[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c24-18-12-10-17(11-13-18)23(27)28-14-22(26)25-19-8-4-5-9-21(19)29-15-20(25)16-6-2-1-3-7-16/h1-13,20H,14-15H2/t20-/m1/s1
InChIKeyGIYAJOHFHOIKEL-HXUWFJFHSA-N
MW407.47 g/mol
LogP4.86
Rot. Bonds4

About [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate

[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate (PubChem CID 7696315) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
PubChem CID7696315
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c24-18-12-10-17(11-13-18)23(27)28-14-22(26)25-19-8-4-5-9-21(19)29-15-20(25)16-6-2-1-3-7-16/h1-13,20H,14-15H2/t20-/m1/s1
InChIKeyGIYAJOHFHOIKEL-HXUWFJFHSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
CID 7696027
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 40984977
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7701742
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
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46824614
5-chloro-2-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethoxy]benzamide
CID 51583440
ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 11935778
2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
CID 8785331
3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45353619
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate?
The IUPAC name of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate (CID 7696315) is [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate is O=C(OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate?
The InChIKey is GIYAJOHFHOIKEL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18FNO3S/c24-18-12-10-17(11-13-18)23(27)28-14-22(26)25-19-8-4-5-9-21(19)29-15-20(25)16-6-2-1-3-7-16/h1-13,20H,14-15H2/t20-/m1/s1.
What are the key properties of [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate?
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate has a molecular weight of 407.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate is sourced from PubChem (CID 7696315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).