[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C16H15N3O4S — CID 2523773

IUPAC[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC=C(N)[C@@H](C#N)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C16H15N3O4S/c1-9(18)10(7-17)12(20)8-23-15(21)6-14-16(22)19-11-4-2-3-5-13(11)24-14/h2-5,10,14H,1,6,8,18H2,(H,19,22)/t10-,14+/m1/s1
InChIKeyDNOVAKMAUZWSLI-YGRLFVJLSA-N
MW345.38 g/mol
LogP1.21
Rot. Bonds6

About [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2523773) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2523773
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC=C(N)[C@@H](C#N)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C16H15N3O4S/c1-9(18)10(7-17)12(20)8-23-15(21)6-14-16(22)19-11-4-2-3-5-13(11)24-14/h2-5,10,14H,1,6,8,18H2,(H,19,22)/t10-,14+/m1/s1
InChIKeyDNOVAKMAUZWSLI-YGRLFVJLSA-N
XLogP1.21
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 42590346
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276563
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621893
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449404
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607411

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2523773) is [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is C=C(N)[C@@H](C#N)C(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is DNOVAKMAUZWSLI-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9(18)10(7-17)12(20)8-23-15(21)6-14-16(22)19-11-4-2-3-5-13(11)24-14/h2-5,10,14H,1,6,8,18H2,(H,19,22)/t10-,14+/m1/s1.
What are the key properties of [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 345.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2523773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).