5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine

C9H10N2O3S — CID 156900796

IUPAC5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC/N=C1\NS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C9H10N2O3S/c1-10-9-7-5-6(14-2)3-4-8(7)15(12,13)11-9/h3-5H,1-2H3,(H,10,11)
InChIKeySQOCRANNGCZHJL-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.36
Rot. Bonds1

About 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine

5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 156900796) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID156900796
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC/N=C1\NS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C9H10N2O3S/c1-10-9-7-5-6(14-2)3-4-8(7)15(12,13)11-9/h3-5H,1-2H3,(H,10,11)
InChIKeySQOCRANNGCZHJL-UHFFFAOYSA-N
XLogP0.36
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
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 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine (CID 156900796) is 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine is C/N=C1\NS(=O)(=O)c2ccc(OC)cc21.
What is the InChIKey of 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is SQOCRANNGCZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-10-9-7-5-6(14-2)3-4-8(7)15(12,13)11-9/h3-5H,1-2H3,(H,10,11).
What are the key properties of 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine?
5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 226.26 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 156900796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).