2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one

C15H20BNO3S — CID 71118759

IUPAC2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC1=O
InChIInChI=1S/C15H20BNO3S/c1-9-13(18)17-11-7-6-10(8-12(11)21-9)16-19-14(2,3)15(4,5)20-16/h6-9H,1-5H3,(H,17,18)
InChIKeyHKGDSZGMELZYMI-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.42
Rot. Bonds1

About 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 71118759) has the molecular formula C15H20BNO3S and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
PubChem CID71118759
Molecular FormulaC15H20BNO3S
Molecular Weight305.21 g/mol
Exact Mass305.13
IUPAC Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC1=O
InChIInChI=1S/C15H20BNO3S/c1-9-13(18)17-11-7-6-10(8-12(11)21-9)16-19-14(2,3)15(4,5)20-16/h6-9H,1-5H3,(H,17,18)
InChIKeyHKGDSZGMELZYMI-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one (CID 71118759) is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one is CC1Sc2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC1=O.
What is the InChIKey of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is HKGDSZGMELZYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO3S/c1-9-13(18)17-11-7-6-10(8-12(11)21-9)16-19-14(2,3)15(4,5)20-16/h6-9H,1-5H3,(H,17,18).
What are the key properties of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one?
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 305.21 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71118759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).