[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate

C17H15NO5S — CID 31150408

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1ccc(O)cc1O
InChIInChI=1S/C17H15NO5S/c19-11-5-6-12(14(20)9-11)17(22)23-10-16(21)18-7-8-24-15-4-2-1-3-13(15)18/h1-6,9,19-20H,7-8,10H2
InChIKeyGDBDLLXZTKQDSI-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.39
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 31150408) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID31150408
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1ccc(O)cc1O
InChIInChI=1S/C17H15NO5S/c19-11-5-6-12(14(20)9-11)17(22)23-10-16(21)18-7-8-24-15-4-2-1-3-13(15)18/h1-6,9,19-20H,7-8,10H2
InChIKeyGDBDLLXZTKQDSI-UHFFFAOYSA-N
XLogP2.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525107
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42980437
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519684
(2-oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate
CID 2537018
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521682
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 31150408) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate is O=C(OCC(=O)N1CCSc2ccccc21)c1ccc(O)cc1O.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is GDBDLLXZTKQDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c19-11-5-6-12(14(20)9-11)17(22)23-10-16(21)18-7-8-24-15-4-2-1-3-13(15)18/h1-6,9,19-20H,7-8,10H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 345.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 31150408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).