(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C19H16ClNO5S — CID 7276494

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C19H16ClNO5S/c20-13-5-11-8-24-10-26-18(11)12(6-13)9-25-17(22)7-16-19(23)21-14-3-1-2-4-15(14)27-16/h1-6,16H,7-10H2,(H,21,23)/t16-/m0/s1
InChIKeyIJQGDFLKDNKHND-INIZCTEOSA-N
MW405.86 g/mol
LogP3.75
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7276494) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7276494
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C19H16ClNO5S/c20-13-5-11-8-24-10-26-18(11)12(6-13)9-25-17(22)7-16-19(23)21-14-3-1-2-4-15(14)27-16/h1-6,16H,7-10H2,(H,21,23)/t16-/m0/s1
InChIKeyIJQGDFLKDNKHND-INIZCTEOSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607545
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174462
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55641778
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 51507395
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2478970

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7276494) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is IJQGDFLKDNKHND-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c20-13-5-11-8-24-10-26-18(11)12(6-13)9-25-17(22)7-16-19(23)21-14-3-1-2-4-15(14)27-16/h1-6,16H,7-10H2,(H,21,23)/t16-/m0/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 405.86 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7276494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).