[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C19H16ClN3O6S — CID 55380153

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)CSc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16ClN3O6S/c1-11(19(26)21-14-7-6-12(23(27)28)8-13(14)20)29-18(25)9-22-15-4-2-3-5-16(15)30-10-17(22)24/h2-8,11H,9-10H2,1H3,(H,21,26)
InChIKeyQQDHLIXDBUVRJI-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.26
Rot. Bonds6

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 55380153) has the molecular formula C19H16ClN3O6S and a molecular weight of 449.87 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID55380153
Molecular FormulaC19H16ClN3O6S
Molecular Weight449.87 g/mol
Exact Mass449.04
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)CSc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16ClN3O6S/c1-11(19(26)21-14-7-6-12(23(27)28)8-13(14)20)29-18(25)9-22-15-4-2-3-5-16(15)30-10-17(22)24/h2-8,11H,9-10H2,1H3,(H,21,26)
InChIKeyQQDHLIXDBUVRJI-UHFFFAOYSA-N
XLogP3.26
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 9064675
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 46792232
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673671
[(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
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673667
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673669
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922292

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 55380153) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is CC(OC(=O)CN1C(=O)CSc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is QQDHLIXDBUVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6S/c1-11(19(26)21-14-7-6-12(23(27)28)8-13(14)20)29-18(25)9-22-15-4-2-3-5-16(15)30-10-17(22)24/h2-8,11H,9-10H2,1H3,(H,21,26).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 449.87 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 55380153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).