6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C22H22N2O6S — CID 10527174

IUPAC6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O
InChIInChI=1S/C22H22N2O6S/c1-13(2)16-9-14(29-4)10-19-21(16)22(26)24(31(19,27)28)12-30-18-11-20(25)23(3)17-8-6-5-7-15(17)18/h5-11,13H,12H2,1-4H3
InChIKeyMQAMJBWHBAKNTI-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.85
Rot. Bonds5

About 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10527174) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10527174
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O
InChIInChI=1S/C22H22N2O6S/c1-13(2)16-9-14(29-4)10-19-21(16)22(26)24(31(19,27)28)12-30-18-11-20(25)23(3)17-8-6-5-7-15(17)18/h5-11,13H,12H2,1-4H3
InChIKeyMQAMJBWHBAKNTI-UHFFFAOYSA-N
XLogP2.85
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10527174) is 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O.
What is the InChIKey of 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is MQAMJBWHBAKNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13(2)16-9-14(29-4)10-19-21(16)22(26)24(31(19,27)28)12-30-18-11-20(25)23(3)17-8-6-5-7-15(17)18/h5-11,13H,12H2,1-4H3.
What are the key properties of 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 442.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(1-methyl-2-oxoquinolin-4-yl)oxymethyl]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10527174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).