[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate

C22H17BrN2O3S — CID 40984977

IUPAC[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C22H17BrN2O3S/c23-17-10-16(11-24-12-17)22(27)28-13-21(26)25-18-8-4-5-9-20(18)29-14-19(25)15-6-2-1-3-7-15/h1-12,19H,13-14H2/t19-/m0/s1
InChIKeyLEZVVBXMSGXBGV-IBGZPJMESA-N
MW469.36 g/mol
LogP4.88
Rot. Bonds4

About [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 40984977) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate
PubChem CID40984977
Molecular FormulaC22H17BrN2O3S
Molecular Weight469.36 g/mol
Exact Mass468.01
IUPAC Name[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C22H17BrN2O3S/c23-17-10-16(11-24-12-17)22(27)28-13-21(26)25-18-8-4-5-9-20(18)29-14-19(25)15-6-2-1-3-7-15/h1-12,19H,13-14H2/t19-/m0/s1
InChIKeyLEZVVBXMSGXBGV-IBGZPJMESA-N
XLogP4.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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] 4-fluorobenzoate
CID 7696312
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696315
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 7701742
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 42524032
5-chloro-2-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethoxy]benzamide
CID 51583440
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46824614
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926041
ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 11935778
1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 26919090

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate (CID 40984977) is [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is LEZVVBXMSGXBGV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c23-17-10-16(11-24-12-17)22(27)28-13-21(26)25-18-8-4-5-9-20(18)29-14-19(25)15-6-2-1-3-7-15/h1-12,19H,13-14H2/t19-/m0/s1.
What are the key properties of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate?
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 469.36 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 40984977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).