3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

C21H19N3OS2 — CID 7896163

IUPAC3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(C)c(-n2c(SCc3csc(C)n3)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H19N3OS2/c1-13-8-9-14(2)19(10-13)24-20(25)17-6-4-5-7-18(17)23-21(24)27-12-16-11-26-15(3)22-16/h4-11H,12H2,1-3H3
InChIKeyGAZHLQMUAOREHE-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.06
Rot. Bonds4

About 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 7896163) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID7896163
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(C)c(-n2c(SCc3csc(C)n3)nc3ccccc3c2=O)c1
InChIInChI=1S/C21H19N3OS2/c1-13-8-9-14(2)19(10-13)24-20(25)17-6-4-5-7-18(17)23-21(24)27-12-16-11-26-15(3)22-16/h4-11H,12H2,1-3H3
InChIKeyGAZHLQMUAOREHE-UHFFFAOYSA-N
XLogP5.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
CID 60517104
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
4-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27356270
N-carbamoyl-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7896152
3-(2,5-dimethylphenyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24631347
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
7-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 20994803
methyl 2-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582558
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
3-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51481542
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 7896163) is 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is Cc1ccc(C)c(-n2c(SCc3csc(C)n3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is GAZHLQMUAOREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-13-8-9-14(2)19(10-13)24-20(25)17-6-4-5-7-18(17)23-21(24)27-12-16-11-26-15(3)22-16/h4-11H,12H2,1-3H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 393.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 7896163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).