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

C21H19N3O2S2 — CID 9360913

IUPAC3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCc3csc(C)n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3O2S2/c1-3-26-17-10-8-16(9-11-17)24-20(25)18-6-4-5-7-19(18)23-21(24)28-13-15-12-27-14(2)22-15/h4-12H,3,13H2,1-2H3
InChIKeyVKSUOMNGRLHJNY-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.84
Rot. Bonds6

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

3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 9360913) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID9360913
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCOc1ccc(-n2c(SCc3csc(C)n3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N3O2S2/c1-3-26-17-10-8-16(9-11-17)24-20(25)18-6-4-5-7-19(18)23-21(24)28-13-15-12-27-14(2)22-15/h4-12H,3,13H2,1-2H3
InChIKeyVKSUOMNGRLHJNY-UHFFFAOYSA-N
XLogP4.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898
6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3436603
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7896163
4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398325
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
4-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398316
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 9360913) is 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is CCOc1ccc(-n2c(SCc3csc(C)n3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is VKSUOMNGRLHJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-3-26-17-10-8-16(9-11-17)24-20(25)18-6-4-5-7-19(18)23-21(24)28-13-15-12-27-14(2)22-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 409.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 9360913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).