3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one

C22H18N2O2S — CID 16730934

IUPAC3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one
SMILESCc1ccc(C(=O)c2cn(Cc3cscn3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C22H18N2O2S/c1-14-7-8-16(9-15(14)2)21(25)19-11-24(10-17-12-27-13-23-17)20-6-4-3-5-18(20)22(19)26/h3-9,11-13H,10H2,1-2H3
InChIKeyZCEIILGTPFBZEE-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.35
Rot. Bonds4

About 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one

3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one (PubChem CID 16730934) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one
PubChem CID16730934
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one
SMILESCc1ccc(C(=O)c2cn(Cc3cscn3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C22H18N2O2S/c1-14-7-8-16(9-15(14)2)21(25)19-11-24(10-17-12-27-13-23-17)20-6-4-3-5-18(20)22(19)26/h3-9,11-13H,10H2,1-2H3
InChIKeyZCEIILGTPFBZEE-UHFFFAOYSA-N
XLogP4.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one?
The IUPAC name of 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one (CID 16730934) is 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one?
The canonical SMILES for 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one is Cc1ccc(C(=O)c2cn(Cc3cscn3)c3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one?
The InChIKey is ZCEIILGTPFBZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-14-7-8-16(9-15(14)2)21(25)19-11-24(10-17-12-27-13-23-17)20-6-4-3-5-18(20)22(19)26/h3-9,11-13H,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one?
3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylbenzoyl)-1-(1,3-thiazol-4-ylmethyl)quinolin-4-one is sourced from PubChem (CID 16730934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).