methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid

C10H16BN3O3S — CID 59042583

IUPACmethyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
SMILESCB(O)N1CCS(=O)(=O)/C(=C\c2cn(C)cn2)C1
InChIInChI=1S/C10H16BN3O3S/c1-11(15)14-3-4-18(16,17)10(7-14)5-9-6-13(2)8-12-9/h5-6,8,15H,3-4,7H2,1-2H3/b10-5-
InChIKeyIISJYLFOOWXYOZ-YHYXMXQVSA-N
MW269.13 g/mol
LogP-0.40
Rot. Bonds2

About methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid

methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid (PubChem CID 59042583) has the molecular formula C10H16BN3O3S and a molecular weight of 269.13 g/mol. Its IUPAC name is methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
PubChem CID59042583
Molecular FormulaC10H16BN3O3S
Molecular Weight269.13 g/mol
Exact Mass269.10
IUPAC Namemethyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
SMILESCB(O)N1CCS(=O)(=O)/C(=C\c2cn(C)cn2)C1
InChIInChI=1S/C10H16BN3O3S/c1-11(15)14-3-4-18(16,17)10(7-14)5-9-6-13(2)8-12-9/h5-6,8,15H,3-4,7H2,1-2H3/b10-5-
InChIKeyIISJYLFOOWXYOZ-YHYXMXQVSA-N
XLogP-0.40
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The IUPAC name of methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid (CID 59042583) is methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid.
What is the SMILES notation for methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The canonical SMILES for methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid is CB(O)N1CCS(=O)(=O)/C(=C\c2cn(C)cn2)C1.
What is the InChIKey of methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The InChIKey is IISJYLFOOWXYOZ-YHYXMXQVSA-N. The full InChI is InChI=1S/C10H16BN3O3S/c1-11(15)14-3-4-18(16,17)10(7-14)5-9-6-13(2)8-12-9/h5-6,8,15H,3-4,7H2,1-2H3/b10-5-.
What are the key properties of methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid has a molecular weight of 269.13 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid is sourced from PubChem (CID 59042583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).