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

C20H20N2O5S — CID 8921625

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOc1ccccc1NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-26-16-8-4-2-6-14(16)21-18(23)12-27-20(25)10-11-22-15-7-3-5-9-17(15)28-13-19(22)24/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyPKNGZPZHCBPJIM-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.71
Rot. Bonds7

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

[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921625) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921625
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOc1ccccc1NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-26-16-8-4-2-6-14(16)21-18(23)12-27-20(25)10-11-22-15-7-3-5-9-17(15)28-13-19(22)24/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyPKNGZPZHCBPJIM-UHFFFAOYSA-N
XLogP2.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673604
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 46644184
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 4728896
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 46551459
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921288
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921625) is [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is COc1ccccc1NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is PKNGZPZHCBPJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-26-16-8-4-2-6-14(16)21-18(23)12-27-20(25)10-11-22-15-7-3-5-9-17(15)28-13-19(22)24/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 400.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).