ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate

C17H19N3O7S2 — CID 91367799

IUPACethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1=Nc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2S(=O)(=O)C1
InChIInChI=1S/C17H19N3O7S2/c1-4-26-16(21)8-13-9-28(22,23)15-7-12(5-6-14(15)18-13)20-29(24,25)17-10(2)19-27-11(17)3/h5-7,20H,4,8-9H2,1-3H3
InChIKeyICROQCJAFQEXQU-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.91
Rot. Bonds6

About ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate

ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate (PubChem CID 91367799) has the molecular formula C17H19N3O7S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
PubChem CID91367799
Molecular FormulaC17H19N3O7S2
Molecular Weight441.49 g/mol
Exact Mass441.07
IUPAC Nameethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1=Nc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2S(=O)(=O)C1
InChIInChI=1S/C17H19N3O7S2/c1-4-26-16(21)8-13-9-28(22,23)15-7-12(5-6-14(15)18-13)20-29(24,25)17-10(2)19-27-11(17)3/h5-7,20H,4,8-9H2,1-3H3
InChIKeyICROQCJAFQEXQU-UHFFFAOYSA-N
XLogP1.91
TPSA145.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
CID 90972977
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
N-(3-ethoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 47310519
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-ethylbenzamide
CID 9330058
N-(1,3-dihydro-2-benzofuran-5-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 127714711
N-(3-formylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 106913000
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-fluorobenzoic acid
CID 103847489
N-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-methoxyphenyl]acetamide
CID 31815213
3,5-dimethyl-N-(3-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 6621829
N-(4-ethylsulfanylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110778642
3,5-dimethyl-N-[4-(4-methylanilino)phenyl]-1,2-oxazole-4-sulfonamide
CID 112986072
N-[4-(2-ethylanilino)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 112986500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate (CID 91367799) is ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate is CCOC(=O)CC1=Nc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2S(=O)(=O)C1.
What is the InChIKey of ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
The InChIKey is ICROQCJAFQEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S2/c1-4-26-16(21)8-13-9-28(22,23)15-7-12(5-6-14(15)18-13)20-29(24,25)17-10(2)19-27-11(17)3/h5-7,20H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate has a molecular weight of 441.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate is sourced from PubChem (CID 91367799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).