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

C20H19N3O5S — CID 8949636

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-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)NNC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O5S/c1-12(18(25)22-23-19(26)13-7-3-2-4-8-13)28-17(24)11-16-20(27)21-14-9-5-6-10-15(14)29-16/h2-10,12,16H,11H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t12-,16+/m0/s1
InChIKeyUPCBIDMXNHNVPC-BLLLJJGKSA-N
MW413.46 g/mol
LogP1.88
Rot. Bonds5

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

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 8949636) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID8949636
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-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)NNC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O5S/c1-12(18(25)22-23-19(26)13-7-3-2-4-8-13)28-17(24)11-16-20(27)21-14-9-5-6-10-15(14)29-16/h2-10,12,16H,11H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t12-,16+/m0/s1
InChIKeyUPCBIDMXNHNVPC-BLLLJJGKSA-N
XLogP1.88
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863
[(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-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607403
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42970820
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274404

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 8949636) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-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)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is UPCBIDMXNHNVPC-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12(18(25)22-23-19(26)13-7-3-2-4-8-13)28-17(24)11-16-20(27)21-14-9-5-6-10-15(14)29-16/h2-10,12,16H,11H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t12-,16+/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 413.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 8949636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).