2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one

C20H17FN2OS — CID 11646036

IUPAC2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
SMILESCC1(C)CCc2nc(-c3ncc(-c4cccc(F)c4)s3)ccc2C1=O
InChIInChI=1S/C20H17FN2OS/c1-20(2)9-8-15-14(18(20)24)6-7-16(23-15)19-22-11-17(25-19)12-4-3-5-13(21)10-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyCYEIPAKYODHPIL-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.17
Rot. Bonds2

About 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one

2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one (PubChem CID 11646036) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
PubChem CID11646036
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one
SMILESCC1(C)CCc2nc(-c3ncc(-c4cccc(F)c4)s3)ccc2C1=O
InChIInChI=1S/C20H17FN2OS/c1-20(2)9-8-15-14(18(20)24)6-7-16(23-15)19-22-11-17(25-19)12-4-3-5-13(21)10-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyCYEIPAKYODHPIL-UHFFFAOYSA-N
XLogP5.17
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
The IUPAC name of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one (CID 11646036) is 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
The canonical SMILES for 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one is CC1(C)CCc2nc(-c3ncc(-c4cccc(F)c4)s3)ccc2C1=O.
What is the InChIKey of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
The InChIKey is CYEIPAKYODHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c1-20(2)9-8-15-14(18(20)24)6-7-16(23-15)19-22-11-17(25-19)12-4-3-5-13(21)10-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one?
2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one has a molecular weight of 352.43 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]-6,6-dimethyl-7,8-dihydroquinolin-5-one is sourced from PubChem (CID 11646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).