[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate

C19H19NO5S — CID 71899274

IUPAC[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)N2CCSc3ccccc32)c1O
InChIInChI=1S/C19H19NO5S/c1-12(25-19(23)13-6-5-8-15(24-2)17(13)21)18(22)20-10-11-26-16-9-4-3-7-14(16)20/h3-9,12,21H,10-11H2,1-2H3
InChIKeyLZDDCIKUEHIOOO-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.09
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate

[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate (PubChem CID 71899274) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
PubChem CID71899274
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)N2CCSc3ccccc32)c1O
InChIInChI=1S/C19H19NO5S/c1-12(25-19(23)13-6-5-8-15(24-2)17(13)21)18(22)20-10-11-26-16-9-4-3-7-14(16)20/h3-9,12,21H,10-11H2,1-2H3
InChIKeyLZDDCIKUEHIOOO-UHFFFAOYSA-N
XLogP3.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30779857
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one
CID 81089168
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202862
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 95349308
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 4943179
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55366346

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate (CID 71899274) is [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)N2CCSc3ccccc32)c1O.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is LZDDCIKUEHIOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-12(25-19(23)13-6-5-8-15(24-2)17(13)21)18(22)20-10-11-26-16-9-4-3-7-14(16)20/h3-9,12,21H,10-11H2,1-2H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate?
[1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 373.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 71899274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).