[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate

C17H13Cl2NO3S — CID 16523225

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl2NO3S/c18-11-4-3-5-12(19)16(11)17(22)23-10-15(21)20-8-9-24-14-7-2-1-6-13(14)20/h1-7H,8-10H2
InChIKeyJEORZWFCVHHEHO-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.29
Rot. Bonds3

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 16523225) has the molecular formula C17H13Cl2NO3S and a molecular weight of 382.27 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID16523225
Molecular FormulaC17H13Cl2NO3S
Molecular Weight382.27 g/mol
Exact Mass381.00
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl2NO3S/c18-11-4-3-5-12(19)16(11)17(22)23-10-15(21)20-8-9-24-14-7-2-1-6-13(14)20/h1-7H,8-10H2
InChIKeyJEORZWFCVHHEHO-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
[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] 3-piperidin-1-ylsulfonylbenzoate
CID 16521968
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-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519684
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521682
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate (CID 16523225) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate is O=C(OCC(=O)N1CCSc2ccccc21)c1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is JEORZWFCVHHEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3S/c18-11-4-3-5-12(19)16(11)17(22)23-10-15(21)20-8-9-24-14-7-2-1-6-13(14)20/h1-7H,8-10H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 382.27 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 16523225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).