1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone

C24H19FN2O3S2 — CID 159261807

IUPAC1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1nc2ccccc2s1
InChIInChI=1S/C24H19FN2O3S2/c25-18-9-11-19(12-10-18)32(29,30)27-13-3-4-17-8-7-16(14-21(17)27)15-22(28)24-26-20-5-1-2-6-23(20)31-24/h1-2,5-12,14H,3-4,13,15H2
InChIKeyKWPJVRVGKDVVIU-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.00
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone

1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone (PubChem CID 159261807) has the molecular formula C24H19FN2O3S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
PubChem CID159261807
Molecular FormulaC24H19FN2O3S2
Molecular Weight466.56 g/mol
Exact Mass466.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1nc2ccccc2s1
InChIInChI=1S/C24H19FN2O3S2/c25-18-9-11-19(12-10-18)32(29,30)27-13-3-4-17-8-7-16(14-21(17)27)15-22(28)24-26-20-5-1-2-6-23(20)31-24/h1-2,5-12,14H,3-4,13,15H2
InChIKeyKWPJVRVGKDVVIU-UHFFFAOYSA-N
XLogP5.00
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone (CID 159261807) is 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone is O=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
The InChIKey is KWPJVRVGKDVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S2/c25-18-9-11-19(12-10-18)32(29,30)27-13-3-4-17-8-7-16(14-21(17)27)15-22(28)24-26-20-5-1-2-6-23(20)31-24/h1-2,5-12,14H,3-4,13,15H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone has a molecular weight of 466.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone is sourced from PubChem (CID 159261807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).