2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one

C21H19N3O3S2 — CID 29408926

IUPAC2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCOc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)c1OC
InChIInChI=1S/C21H19N3O3S2/c1-24-20(25)14-7-4-5-9-16(14)23-21(24)29-12-13-11-28-19(22-13)15-8-6-10-17(26-2)18(15)27-3/h4-11H,12H2,1-3H3
InChIKeyWSDNHPQDERSHKE-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.37
Rot. Bonds6

About 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one

2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 29408926) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID29408926
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCOc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)c1OC
InChIInChI=1S/C21H19N3O3S2/c1-24-20(25)14-7-4-5-9-16(14)23-21(24)29-12-13-11-28-19(22-13)15-8-6-10-17(26-2)18(15)27-3/h4-11H,12H2,1-3H3
InChIKeyWSDNHPQDERSHKE-UHFFFAOYSA-N
XLogP4.37
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18081752
2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
CID 46683827
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917
4-[4-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60563932
2-(2,3-dimethoxyphenyl)-4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 52728170
2-(2,3-dimethoxyphenyl)-4-(naphthalen-2-ylsulfanylmethyl)-1,3-thiazole
CID 7403150
3-[(2S)-1-methoxypropan-2-yl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2110657
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 31097218
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31279273

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one (CID 29408926) is 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one is COc1cccc(-c2nc(CSc3nc4ccccc4c(=O)n3C)cs2)c1OC.
What is the InChIKey of 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is WSDNHPQDERSHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-24-20(25)14-7-4-5-9-16(14)23-21(24)29-12-13-11-28-19(22-13)15-8-6-10-17(26-2)18(15)27-3/h4-11H,12H2,1-3H3.
What are the key properties of 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one?
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 425.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 29408926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).