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

C10H18BN3O3S — CID 18713298

IUPACmethyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
SMILESCB(O)N1CCS(=O)(=O)C(Cn2cnc(C)c2)C1
InChIInChI=1S/C10H18BN3O3S/c1-9-5-13(8-12-9)6-10-7-14(11(2)15)3-4-18(10,16)17/h5,8,10,15H,3-4,6-7H2,1-2H3
InChIKeyWLBCCOGULXZOSI-UHFFFAOYSA-N
MW271.15 g/mol
LogP-0.60
Rot. Bonds3

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

methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid (PubChem CID 18713298) has the molecular formula C10H18BN3O3S and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
PubChem CID18713298
Molecular FormulaC10H18BN3O3S
Molecular Weight271.15 g/mol
Exact Mass271.12
IUPAC Namemethyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
SMILESCB(O)N1CCS(=O)(=O)C(Cn2cnc(C)c2)C1
InChIInChI=1S/C10H18BN3O3S/c1-9-5-13(8-12-9)6-10-7-14(11(2)15)3-4-18(10,16)17/h5,8,10,15H,3-4,6-7H2,1-2H3
InChIKeyWLBCCOGULXZOSI-UHFFFAOYSA-N
XLogP-0.60
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid with MolForge

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Related Compounds

1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77080723
4-[(1-isobutyl-1H-imidazol-5-yl)methyl]thiomorpholine 1,1-dioxide
CID 91844196
(1-Ethyl-1H-imidazol-5-yl)methanesulfonyl fluoride
CID 131056914
(1-propyl-1H-imidazol-5-yl)methanesulfonyl fluoride
CID 165959586
(1-ethyl-1H-imidazol-4-yl)methanesulfonyl fluoride
CID 165960180
4-Tert-butyl-2-[(4-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 18712933
4-Tert-butyl-2-[(5-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 18712937
[2-(Imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid
CID 18712941
Methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
CID 18713297
2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8,8-dioxide
CID 21350765
2-(2,4-Dimethylimidazol-1-yl)ethanesulfonic acid
CID 54147363
methyl-[(2Z)-2-[(1-methylimidazol-4-yl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
CID 59042583

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The IUPAC name of methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid (CID 18713298) is methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid.
What is the SMILES notation for methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The canonical SMILES for methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid is CB(O)N1CCS(=O)(=O)C(Cn2cnc(C)c2)C1.
What is the InChIKey of methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The InChIKey is WLBCCOGULXZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BN3O3S/c1-9-5-13(8-12-9)6-10-7-14(11(2)15)3-4-18(10,16)17/h5,8,10,15H,3-4,6-7H2,1-2H3.
What are the key properties of methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid has a molecular weight of 271.15 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(4-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid is sourced from PubChem (CID 18713298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).