2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C19H17ClN2O4S — CID 26012500

IUPAC2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H17ClN2O4S/c20-11-5-6-16-13(7-11)22-19(24)17(27-16)8-18(23)21-9-12-10-25-14-3-1-2-4-15(14)26-12/h1-7,12,17H,8-10H2,(H,21,23)(H,22,24)/t12-,17-/m1/s1
InChIKeyPDTOROJZEQMHMY-SJKOYZFVSA-N
MW404.88 g/mol
LogP3.10
Rot. Bonds4

About 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 26012500) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID26012500
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H17ClN2O4S/c20-11-5-6-16-13(7-11)22-19(24)17(27-16)8-18(23)21-9-12-10-25-14-3-1-2-4-15(14)26-12/h1-7,12,17H,8-10H2,(H,21,23)(H,22,24)/t12-,17-/m1/s1
InChIKeyPDTOROJZEQMHMY-SJKOYZFVSA-N
XLogP3.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

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Related Compounds

2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 124731135
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56523313
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4993985
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide
CID 24620261
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92756672
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 17493187

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 26012500) is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is PDTOROJZEQMHMY-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-11-5-6-16-13(7-11)22-19(24)17(27-16)8-18(23)21-9-12-10-25-14-3-1-2-4-15(14)26-12/h1-7,12,17H,8-10H2,(H,21,23)(H,22,24)/t12-,17-/m1/s1.
What are the key properties of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 404.88 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 26012500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).