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

C16H18N2O6S — CID 8922119

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H18N2O6S/c1-2-23-16(22)17-13(19)9-24-15(21)7-8-18-11-5-3-4-6-12(11)25-10-14(18)20/h3-6H,2,7-10H2,1H3,(H,17,19,22)
InChIKeyAFUVITLQODMRSU-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.33
Rot. Bonds6

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

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922119) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922119
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCCOC(=O)NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H18N2O6S/c1-2-23-16(22)17-13(19)9-24-15(21)7-8-18-11-5-3-4-6-12(11)25-10-14(18)20/h3-6H,2,7-10H2,1H3,(H,17,19,22)
InChIKeyAFUVITLQODMRSU-UHFFFAOYSA-N
XLogP1.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921288
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[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-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921740
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922703
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922119) is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is CCOC(=O)NC(=O)COC(=O)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is AFUVITLQODMRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-2-23-16(22)17-13(19)9-24-15(21)7-8-18-11-5-3-4-6-12(11)25-10-14(18)20/h3-6H,2,7-10H2,1H3,(H,17,19,22).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 366.40 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).