1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one

C17H12N2O4S — CID 167969976

IUPAC1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C17H12N2O4S/c20-15-9-11(18-14-7-3-1-5-12(14)15)10-19-17(21)13-6-2-4-8-16(13)24(19,22)23/h1-9H,10H2,(H,18,20)
InChIKeyKBFAHUHOSHUKRB-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.87
Rot. Bonds2

About 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one (PubChem CID 167969976) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one
PubChem CID167969976
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C17H12N2O4S/c20-15-9-11(18-14-7-3-1-5-12(14)15)10-19-17(21)13-6-2-4-8-16(13)24(19,22)23/h1-9H,10H2,(H,18,20)
InChIKeyKBFAHUHOSHUKRB-UHFFFAOYSA-N
XLogP1.87
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one (CID 167969976) is 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is KBFAHUHOSHUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-15-9-11(18-14-7-3-1-5-12(14)15)10-19-17(21)13-6-2-4-8-16(13)24(19,22)23/h1-9H,10H2,(H,18,20).
What are the key properties of 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 340.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 167969976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).