[2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid

C9H16BN3O3S — CID 18712941

IUPAC[2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid
SMILESCB(O)N1CCS(=O)(=O)C(Cn2ccnc2)C1
InChIInChI=1S/C9H16BN3O3S/c1-10(14)13-4-5-17(15,16)9(7-13)6-12-3-2-11-8-12/h2-3,8-9,14H,4-7H2,1H3
InChIKeyOGEVORWZGIEJJR-UHFFFAOYSA-N
MW257.12 g/mol
LogP-0.91
Rot. Bonds3

About [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid

[2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid (PubChem CID 18712941) has the molecular formula C9H16BN3O3S and a molecular weight of 257.12 g/mol. Its IUPAC name is [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid
PubChem CID18712941
Molecular FormulaC9H16BN3O3S
Molecular Weight257.12 g/mol
Exact Mass257.10
IUPAC Name[2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid
SMILESCB(O)N1CCS(=O)(=O)C(Cn2ccnc2)C1
InChIInChI=1S/C9H16BN3O3S/c1-10(14)13-4-5-17(15,16)9(7-13)6-12-3-2-11-8-12/h2-3,8-9,14H,4-7H2,1H3
InChIKeyOGEVORWZGIEJJR-UHFFFAOYSA-N
XLogP-0.91
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 5-0.91
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 [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid?
The IUPAC name of [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid (CID 18712941) is [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid.
What is the SMILES notation for [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid?
The canonical SMILES for [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid is CB(O)N1CCS(=O)(=O)C(Cn2ccnc2)C1.
What is the InChIKey of [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid?
The InChIKey is OGEVORWZGIEJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BN3O3S/c1-10(14)13-4-5-17(15,16)9(7-13)6-12-3-2-11-8-12/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid?
[2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid has a molecular weight of 257.12 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(imidazol-1-ylmethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-methylborinic acid is sourced from PubChem (CID 18712941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).