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

C21H17N3OS — CID 11485177

IUPAC3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cccc(C#N)c4)s3)nc2C1
InChIInChI=1S/C21H17N3OS/c1-21(2)9-17-15(18(25)10-21)6-7-16(24-17)20-23-12-19(26-20)14-5-3-4-13(8-14)11-22/h3-8,12H,9-10H2,1-2H3
InChIKeyYVWNXSQBHRZUOT-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.90
Rot. Bonds2

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

3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile (PubChem CID 11485177) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
PubChem CID11485177
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
SMILESCC1(C)CC(=O)c2ccc(-c3ncc(-c4cccc(C#N)c4)s3)nc2C1
InChIInChI=1S/C21H17N3OS/c1-21(2)9-17-15(18(25)10-21)6-7-16(24-17)20-23-12-19(26-20)14-5-3-4-13(8-14)11-22/h3-8,12H,9-10H2,1-2H3
InChIKeyYVWNXSQBHRZUOT-UHFFFAOYSA-N
XLogP4.90
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]benzonitrile?
The IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile (CID 11485177) is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile is CC1(C)CC(=O)c2ccc(-c3ncc(-c4cccc(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]benzonitrile?
The InChIKey is YVWNXSQBHRZUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-21(2)9-17-15(18(25)10-21)6-7-16(24-17)20-23-12-19(26-20)14-5-3-4-13(8-14)11-22/h3-8,12H,9-10H2,1-2H3.
What are the key properties of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile?
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile has a molecular weight of 359.45 g/mol, XLogP of 4.90, 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]benzonitrile is sourced from PubChem (CID 11485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).