5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one

C17H19N3O5S — CID 165100894

IUPAC5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
SMILES[2H]c1c(C)cc([N+](=O)[O-])c2sc(N3CCC4(CC3)OCC(C)O4)nc(=O)c12
InChIInChI=1S/C17H19N3O5S/c1-10-7-12-14(13(8-10)20(22)23)26-16(18-15(12)21)19-5-3-17(4-6-19)24-9-11(2)25-17/h7-8,11H,3-6,9H2,1-2H3/i7D
InChIKeyUOVNVAXXXVZUEU-WHRKIXHSSA-N
MW378.43 g/mol
LogP2.60
Rot. Bonds2

About 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one

5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one (PubChem CID 165100894) has the molecular formula C17H19N3O5S and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
PubChem CID165100894
Molecular FormulaC17H19N3O5S
Molecular Weight378.43 g/mol
Exact Mass378.11
IUPAC Name5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
SMILES[2H]c1c(C)cc([N+](=O)[O-])c2sc(N3CCC4(CC3)OCC(C)O4)nc(=O)c12
InChIInChI=1S/C17H19N3O5S/c1-10-7-12-14(13(8-10)20(22)23)26-16(18-15(12)21)19-5-3-17(4-6-19)24-9-11(2)25-17/h7-8,11H,3-6,9H2,1-2H3/i7D
InChIKeyUOVNVAXXXVZUEU-WHRKIXHSSA-N
XLogP2.60
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one?
The IUPAC name of 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one (CID 165100894) is 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one.
What is the SMILES notation for 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one?
The canonical SMILES for 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one is [2H]c1c(C)cc([N+](=O)[O-])c2sc(N3CCC4(CC3)OCC(C)O4)nc(=O)c12.
What is the InChIKey of 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one?
The InChIKey is UOVNVAXXXVZUEU-WHRKIXHSSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-7-12-14(13(8-10)20(22)23)26-16(18-15(12)21)19-5-3-17(4-6-19)24-9-11(2)25-17/h7-8,11H,3-6,9H2,1-2H3/i7D.
What are the key properties of 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one?
5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one has a molecular weight of 378.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one is sourced from PubChem (CID 165100894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).