ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate

C21H23N3O5S — CID 56634731

IUPACethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate
SMILESCCOC(=O)OCCCOC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-3-27-21(26)29-14-8-13-28-19-15-9-4-5-10-16(15)30-24(2)18(19)20(25)23-17-11-6-7-12-22-17/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,22,23,25)
InChIKeyLNNJWNVTKWRVEF-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.92
Rot. Bonds8

About ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate

ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate (PubChem CID 56634731) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate.

Molecular Properties

Compound Nameethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate
PubChem CID56634731
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate
SMILESCCOC(=O)OCCCOC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-3-27-21(26)29-14-8-13-28-19-15-9-4-5-10-16(15)30-24(2)18(19)20(25)23-17-11-6-7-12-22-17/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,22,23,25)
InChIKeyLNNJWNVTKWRVEF-UHFFFAOYSA-N
XLogP3.92
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate
CID 56606901
4-(2-hydroxyethyl)-2-methyl-N-pyridin-2-yl-1,2-benzothiazine-3-carboxamide
CID 56990367
[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl] 2-(3-fluoro-4-phenylphenyl)propanoate
CID 57043885
4-(bromomethoxy)-2-methyl-N-pyridin-2-yl-1H-isoquinoline-3-carboxamide
CID 59090993
ethyl 3-(pyridin-2-ylcarbamoyl)pyrazole-1-carboxylate
CID 11172995
2-methyl-4-oxo-N-pyridin-2-yl-3H-1,2-benzothiazine-3-carboxamide
CID 54150909
4-butoxy-1-methyl-2-oxo-N-pyridin-2-ylquinoline-3-carboxamide
CID 70553816
4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)-1,2-benzothiazine-3-carboxamide
CID 54688181
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
CID 20555840
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
4-hydroxy-2-methyl-N-[5-(nonylsulfonylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
CID 70411338
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate?
The IUPAC name of ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate (CID 56634731) is ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate.
What is the SMILES notation for ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate?
The canonical SMILES for ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate is CCOC(=O)OCCCOC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21.
What is the InChIKey of ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate?
The InChIKey is LNNJWNVTKWRVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-27-21(26)29-14-8-13-28-19-15-9-4-5-10-16(15)30-24(2)18(19)20(25)23-17-11-6-7-12-22-17/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,22,23,25).
What are the key properties of ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate?
ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate has a molecular weight of 429.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl carbonate is sourced from PubChem (CID 56634731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).