2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C19H22N2O6S — CID 10549313

IUPAC2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)n(C)c(=O)c1)C2=O
InChIInChI=1S/C19H22N2O6S/c1-11(2)15-7-13(26-5)8-16-18(15)19(23)21(28(16,24)25)10-27-14-6-12(3)20(4)17(22)9-14/h6-9,11H,10H2,1-5H3
InChIKeyCDLMNXRBIKEYJH-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.01
Rot. Bonds5

About 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10549313) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10549313
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)n(C)c(=O)c1)C2=O
InChIInChI=1S/C19H22N2O6S/c1-11(2)15-7-13(26-5)8-16-18(15)19(23)21(28(16,24)25)10-27-14-6-12(3)20(4)17(22)9-14/h6-9,11H,10H2,1-5H3
InChIKeyCDLMNXRBIKEYJH-UHFFFAOYSA-N
XLogP2.01
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10549313) is 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)n(C)c(=O)c1)C2=O.
What is the InChIKey of 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is CDLMNXRBIKEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-11(2)15-7-13(26-5)8-16-18(15)19(23)21(28(16,24)25)10-27-14-6-12(3)20(4)17(22)9-14/h6-9,11H,10H2,1-5H3.
What are the key properties of 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 406.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxymethyl]-6-methoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10549313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).