6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide

C12H13NO4S — CID 174390786

IUPAC6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
SMILESC=NC(=O)c1cc2c(cc1CC)OC(C)S2(=O)=O
InChIInChI=1S/C12H13NO4S/c1-4-8-5-10-11(6-9(8)12(14)13-3)18(15,16)7(2)17-10/h5-7H,3-4H2,1-2H3
InChIKeyJKOIFNLBIVZYDP-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.60
Rot. Bonds2

About 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide

6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide (PubChem CID 174390786) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide.

Molecular Properties

Compound Name6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
PubChem CID174390786
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
SMILESC=NC(=O)c1cc2c(cc1CC)OC(C)S2(=O)=O
InChIInChI=1S/C12H13NO4S/c1-4-8-5-10-11(6-9(8)12(14)13-3)18(15,16)7(2)17-10/h5-7H,3-4H2,1-2H3
InChIKeyJKOIFNLBIVZYDP-UHFFFAOYSA-N
XLogP1.60
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
The IUPAC name of 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide (CID 174390786) is 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide.
What is the SMILES notation for 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
The canonical SMILES for 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide is C=NC(=O)c1cc2c(cc1CC)OC(C)S2(=O)=O.
What is the InChIKey of 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
The InChIKey is JKOIFNLBIVZYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-4-8-5-10-11(6-9(8)12(14)13-3)18(15,16)7(2)17-10/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide?
6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide has a molecular weight of 267.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide is sourced from PubChem (CID 174390786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).