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

C24H33N3O6S2 — CID 70411262

IUPACN-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCCCS(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=1S/C24H33N3O6S2/c1-3-4-5-6-7-8-9-12-15-34(30)17-18-16-21(26-33-18)25-24(29)22-23(28)19-13-10-11-14-20(19)35(31,32)27(22)2/h10-11,13-14,16,28H,3-9,12,15,17H2,1-2H3,(H,25,26,29)
InChIKeyCEZHFAJLOGVWHG-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.56
Rot. Bonds13

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

N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 70411262) has the molecular formula C24H33N3O6S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID70411262
Molecular FormulaC24H33N3O6S2
Molecular Weight523.68 g/mol
Exact Mass523.18
IUPAC NameN-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCCCCCCCCCCS(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=1S/C24H33N3O6S2/c1-3-4-5-6-7-8-9-12-15-34(30)17-18-16-21(26-33-18)25-24(29)22-23(28)19-13-10-11-14-20(19)35(31,32)27(22)2/h10-11,13-14,16,28H,3-9,12,15,17H2,1-2H3,(H,25,26,29)
InChIKeyCEZHFAJLOGVWHG-UHFFFAOYSA-N
XLogP4.56
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 70411262) is N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CCCCCCCCCCS(=O)Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1.
What is the InChIKey of N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is CEZHFAJLOGVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S2/c1-3-4-5-6-7-8-9-12-15-34(30)17-18-16-21(26-33-18)25-24(29)22-23(28)19-13-10-11-14-20(19)35(31,32)27(22)2/h10-11,13-14,16,28H,3-9,12,15,17H2,1-2H3,(H,25,26,29).
What are the key properties of N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(decylsulfinylmethyl)-1,2-oxazol-3-yl]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 70411262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).