2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one

C22H21N3O2S2 — CID 31097218

IUPAC2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2csc(-c3ccc(OC)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O2S2/c1-3-12-25-21(26)18-6-4-5-7-19(18)24-22(25)29-14-16-13-28-20(23-16)15-8-10-17(27-2)11-9-15/h4-11,13H,3,12,14H2,1-2H3
InChIKeyWOUXVHYTYJWTGR-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.23
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one

2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one (PubChem CID 31097218) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one
PubChem CID31097218
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2csc(-c3ccc(OC)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C22H21N3O2S2/c1-3-12-25-21(26)18-6-4-5-7-19(18)24-22(25)29-14-16-13-28-20(23-16)15-8-10-17(27-2)11-9-15/h4-11,13H,3,12,14H2,1-2H3
InChIKeyWOUXVHYTYJWTGR-UHFFFAOYSA-N
XLogP5.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18081752
3-ethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 7907166
3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46531309
3-[(4-chlorophenyl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2092632
N-ethyl-N-[4-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31205969
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522023
4-[4-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60563932
3-[(2S)-1-methoxypropan-2-yl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2110657
2-(4-methoxyphenyl)-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazole
CID 7146150
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one (CID 31097218) is 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one is CCCn1c(SCc2csc(-c3ccc(OC)cc3)n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The InChIKey is WOUXVHYTYJWTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-3-12-25-21(26)18-6-4-5-7-19(18)24-22(25)29-14-16-13-28-20(23-16)15-8-10-17(27-2)11-9-15/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one?
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one has a molecular weight of 423.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 31097218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).