[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C20H17N3O4S — CID 7607732

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H17N3O4S/c1-12(19(25)22-14-6-4-5-13(9-14)11-21)27-18(24)10-17-20(26)23-15-7-2-3-8-16(15)28-17/h2-9,12,17H,10H2,1H3,(H,22,25)(H,23,26)/t12-,17+/m0/s1
InChIKeyBBAPCFQHBPDLHP-YVEFUNNKSA-N
MW395.44 g/mol
LogP2.93
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7607732) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7607732
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H17N3O4S/c1-12(19(25)22-14-6-4-5-13(9-14)11-21)27-18(24)10-17-20(26)23-15-7-2-3-8-16(15)28-17/h2-9,12,17H,10H2,1H3,(H,22,25)(H,23,26)/t12-,17+/m0/s1
InChIKeyBBAPCFQHBPDLHP-YVEFUNNKSA-N
XLogP2.93
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42970820
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274076
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 42590396
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 42590403
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7606867

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7607732) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is BBAPCFQHBPDLHP-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12(19(25)22-14-6-4-5-13(9-14)11-21)27-18(24)10-17-20(26)23-15-7-2-3-8-16(15)28-17/h2-9,12,17H,10H2,1H3,(H,22,25)(H,23,26)/t12-,17+/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 395.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7607732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).