[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C19H17ClN2O4S — CID 8921452

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)CSc2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O4S/c20-13-4-3-5-14(10-13)21-17(23)11-26-19(25)8-9-22-15-6-1-2-7-16(15)27-12-18(22)24/h1-7,10H,8-9,11-12H2,(H,21,23)
InChIKeyIUCXECUAPQXACK-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.35
Rot. Bonds6

About [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921452) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921452
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)CSc2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O4S/c20-13-4-3-5-14(10-13)21-17(23)11-26-19(25)8-9-22-15-6-1-2-7-16(15)27-12-18(22)24/h1-7,10H,8-9,11-12H2,(H,21,23)
InChIKeyIUCXECUAPQXACK-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921288
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673734
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921452) is [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is O=C(COC(=O)CCN1C(=O)CSc2ccccc21)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is IUCXECUAPQXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-13-4-3-5-14(10-13)21-17(23)11-26-19(25)8-9-22-15-6-1-2-7-16(15)27-12-18(22)24/h1-7,10H,8-9,11-12H2,(H,21,23).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 404.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).