[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C19H15NO6S — CID 7607545

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO6S/c21-13(11-5-6-14-15(7-11)26-10-25-14)9-24-18(22)8-17-19(23)20-12-3-1-2-4-16(12)27-17/h1-7,17H,8-10H2,(H,20,23)/t17-/m0/s1
InChIKeyMSTPSFAVXDCBOJ-KRWDZBQOSA-N
MW385.40 g/mol
LogP2.64
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7607545) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7607545
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO6S/c21-13(11-5-6-14-15(7-11)26-10-25-14)9-24-18(22)8-17-19(23)20-12-3-1-2-4-16(12)27-17/h1-7,17H,8-10H2,(H,20,23)/t17-/m0/s1
InChIKeyMSTPSFAVXDCBOJ-KRWDZBQOSA-N
XLogP2.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzoate
CID 19059470
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126042
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126041
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607411
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607024
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42985926
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621893
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276733

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7607545) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is MSTPSFAVXDCBOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15NO6S/c21-13(11-5-6-14-15(7-11)26-10-25-14)9-24-18(22)8-17-19(23)20-12-3-1-2-4-16(12)27-17/h1-7,17H,8-10H2,(H,20,23)/t17-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 385.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7607545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).