1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone

C20H23NO4S — CID 46908488

IUPAC1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone
SMILESCN1C(C(=O)C23CC4CC(CC(C4)C2)C3)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H23NO4S/c1-21-17(18(22)15-4-2-3-5-16(15)26(21,24)25)19(23)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,22H,6-11H2,1H3
InChIKeyBSXGOTFFUKRWAN-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.33
Rot. Bonds2

About 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone

1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone (PubChem CID 46908488) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone
PubChem CID46908488
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone
SMILESCN1C(C(=O)C23CC4CC(CC(C4)C2)C3)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H23NO4S/c1-21-17(18(22)15-4-2-3-5-16(15)26(21,24)25)19(23)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,22H,6-11H2,1H3
InChIKeyBSXGOTFFUKRWAN-UHFFFAOYSA-N
XLogP3.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone?
The IUPAC name of 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone (CID 46908488) is 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone.
What is the SMILES notation for 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone?
The canonical SMILES for 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone is CN1C(C(=O)C23CC4CC(CC(C4)C2)C3)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone?
The InChIKey is BSXGOTFFUKRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-21-17(18(22)15-4-2-3-5-16(15)26(21,24)25)19(23)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,22H,6-11H2,1H3.
What are the key properties of 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone?
1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone has a molecular weight of 373.47 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone is sourced from PubChem (CID 46908488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).