1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one

C20H20N2O3S2 — CID 88753186

IUPAC1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=S=CCCCOc1ccc2c(c1)CCC(=O)N2.c1ccc2scnc2c1
InChIInChI=1S/C13H15NO3S.C7H5NS/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;1-2-4-7-6(3-1)8-5-9-7/h4-5,8-9H,1-3,6-7H2,(H,14,15);1-5H
InChIKeyOQYCLEKSLHWGMS-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.04
Rot. Bonds5

About 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one

1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 88753186) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID88753186
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=S=CCCCOc1ccc2c(c1)CCC(=O)N2.c1ccc2scnc2c1
InChIInChI=1S/C13H15NO3S.C7H5NS/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;1-2-4-7-6(3-1)8-5-9-7/h4-5,8-9H,1-3,6-7H2,(H,14,15);1-5H
InChIKeyOQYCLEKSLHWGMS-UHFFFAOYSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753668
6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 173420924
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-(4-pyridin-2-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20539996
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540127
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539985
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal
CID 56851120
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 88753186) is 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one is O=S=CCCCOc1ccc2c(c1)CCC(=O)N2.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is OQYCLEKSLHWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S.C7H5NS/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;1-2-4-7-6(3-1)8-5-9-7/h4-5,8-9H,1-3,6-7H2,(H,14,15);1-5H.
What are the key properties of 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 400.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 88753186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).