[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C13H12N2O3S — CID 8673715

IUPAC[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESC[C@H](C#N)OC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C13H12N2O3S/c1-9(6-14)18-13(17)7-15-10-4-2-3-5-11(10)19-8-12(15)16/h2-5,9H,7-8H2,1H3/t9-/m1/s1
InChIKeyWBWBOFGPRBOSSQ-SECBINFHSA-N
MW276.32 g/mol
LogP1.58
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8673715) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8673715
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESC[C@H](C#N)OC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C13H12N2O3S/c1-9(6-14)18-13(17)7-15-10-4-2-3-5-11(10)19-8-12(15)16/h2-5,9H,7-8H2,1H3/t9-/m1/s1
InChIKeyWBWBOFGPRBOSSQ-SECBINFHSA-N
XLogP1.58
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673671
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673667
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673694
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 9064725
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673594
[(1R)-1-cyanoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804446
2-cyano-N-cyclopropyl-3-oxo-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 71940186
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673507
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55540462
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
N-(1-amino-4-methylpentan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119585948
[(1S,2R)-2-methoxycyclopentyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 96523603

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8673715) is [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is C[C@H](C#N)OC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is WBWBOFGPRBOSSQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9(6-14)18-13(17)7-15-10-4-2-3-5-11(10)19-8-12(15)16/h2-5,9H,7-8H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 276.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).