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

C21H16FN3OS — CID 11337883

IUPAC3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(C#N)c4)s3)nc2C1
InChIInChI=1S/C21H16FN3OS/c1-21(2)8-17-15(18(26)9-21)3-4-16(25-17)20-24-11-19(27-20)13-5-12(10-23)6-14(22)7-13/h3-7,11H,8-9H2,1-2H3
InChIKeyVCLKMXCEQUOVIC-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.04
Rot. Bonds2

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

3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile (PubChem CID 11337883) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile
PubChem CID11337883
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(C#N)c4)s3)nc2C1
InChIInChI=1S/C21H16FN3OS/c1-21(2)8-17-15(18(26)9-21)3-4-16(25-17)20-24-11-19(27-20)13-5-12(10-23)6-14(22)7-13/h3-7,11H,8-9H2,1-2H3
InChIKeyVCLKMXCEQUOVIC-UHFFFAOYSA-N
XLogP5.04
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile (CID 11337883) is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile is CC1(C)CC(=O)c2ccc(-c3ncc(-c4cc(F)cc(C#N)c4)s3)nc2C1.
What is the InChIKey of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
The InChIKey is VCLKMXCEQUOVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c1-21(2)8-17-15(18(26)9-21)3-4-16(25-17)20-24-11-19(27-20)13-5-12(10-23)6-14(22)7-13/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile has a molecular weight of 377.44 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 11337883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).