4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C22H29N3O6S — CID 70411147

IUPAC4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCOCc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=1S/C22H29N3O6S/c1-3-4-5-6-7-10-13-30-15-16-14-19(24-31-16)23-22(27)20-21(26)17-11-8-9-12-18(17)32(28,29)25(20)2/h8-9,11-12,14,26H,3-7,10,13,15H2,1-2H3,(H,23,24,27)
InChIKeyGSPBHZDMEAFDQZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.05
Rot. Bonds11

About 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 70411147) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID70411147
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCOCc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=1S/C22H29N3O6S/c1-3-4-5-6-7-10-13-30-15-16-14-19(24-31-16)23-22(27)20-21(26)17-11-8-9-12-18(17)32(28,29)25(20)2/h8-9,11-12,14,26H,3-7,10,13,15H2,1-2H3,(H,23,24,27)
InChIKeyGSPBHZDMEAFDQZ-UHFFFAOYSA-N
XLogP4.05
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 70411262
4-hydroxy-2-methyl-N-[5-(nonylsulfinylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
CID 70411204
4-hydroxy-2-methyl-N-[5-(octylsulfanylmethyl)-1,2-oxazol-3-yl]-1,2-benzothiazine-3-carboxamide
CID 70410277
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
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54715406
N-[5-(1,1-dideuterioethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 59330713
N-(furan-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154119807
5-(octoxymethyl)-1,2-oxazole-3-carbohydrazide
CID 63575530
N-(3-chlorophenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 141335052

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 70411147) is 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CCCCCCCCOCc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1.
What is the InChIKey of 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is GSPBHZDMEAFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-3-4-5-6-7-10-13-30-15-16-14-19(24-31-16)23-22(27)20-21(26)17-11-8-9-12-18(17)32(28,29)25(20)2/h8-9,11-12,14,26H,3-7,10,13,15H2,1-2H3,(H,23,24,27).
What are the key properties of 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70411147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).