3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

C21H19N3OS2 — CID 2609185

IUPAC3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(SCc3csc(C)n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3OS2/c1-14-7-9-16(10-8-14)11-24-20(25)18-5-3-4-6-19(18)23-21(24)27-13-17-12-26-15(2)22-17/h3-10,12H,11,13H2,1-2H3
InChIKeyGCAZPGFVIJSQNE-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.81
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2609185) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2609185
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(SCc3csc(C)n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3OS2/c1-14-7-9-16(10-8-14)11-24-20(25)18-5-3-4-6-19(18)23-21(24)27-13-17-12-26-15(2)22-17/h3-10,12H,11,13H2,1-2H3
InChIKeyGCAZPGFVIJSQNE-UHFFFAOYSA-N
XLogP4.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-ethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 7907166
3-[(4-chlorophenyl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2092632
7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028308
3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46531309
3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7896163
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
2-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3895934
3-[(4-methoxyphenyl)methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]quinazolin-4-one
CID 55324754
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 2609185) is 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is Cc1ccc(Cn2c(SCc3csc(C)n3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is GCAZPGFVIJSQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-7-9-16(10-8-14)11-24-20(25)18-5-3-4-6-19(18)23-21(24)27-13-17-12-26-15(2)22-17/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 393.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2609185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).