ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate

C18H18N2O3S — CID 20907144

IUPACethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C18H18N2O3S/c1-2-23-17(21)13-6-5-7-14(12-13)19-18(22)20-10-11-24-16-9-4-3-8-15(16)20/h3-9,12H,2,10-11H2,1H3,(H,19,22)
InChIKeyADGYOTZAZGXTCZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.01
Rot. Bonds3

About ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate

ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate (PubChem CID 20907144) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate
PubChem CID20907144
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C18H18N2O3S/c1-2-23-17(21)13-6-5-7-14(12-13)19-18(22)20-10-11-24-16-9-4-3-8-15(16)20/h3-9,12H,2,10-11H2,1H3,(H,19,22)
InChIKeyADGYOTZAZGXTCZ-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20907169
ethyl 3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 34202240
methyl 3-(2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carbonylamino)benzoate
CID 20920703
ethyl 3-[(4-benzyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carbonyl)amino]benzoate
CID 53071615
ethyl 3-acetamidobenzoate
CID 700589
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
CID 4669279
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 79814596
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 8821003

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate (CID 20907144) is ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate is CCOC(=O)c1cccc(NC(=O)N2CCSc3ccccc32)c1.
What is the InChIKey of ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate?
The InChIKey is ADGYOTZAZGXTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-23-17(21)13-6-5-7-14(12-13)19-18(22)20-10-11-24-16-9-4-3-8-15(16)20/h3-9,12H,2,10-11H2,1H3,(H,19,22).
What are the key properties of ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate?
ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate has a molecular weight of 342.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)benzoate is sourced from PubChem (CID 20907144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).