2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole

C22H19N5O2S2 — CID 46683827

IUPAC2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nc4ccccc4c4nc(C)nn34)cs2)c1OC
InChIInChI=1S/C22H19N5O2S2/c1-13-23-20-15-7-4-5-9-17(15)25-22(27(20)26-13)31-12-14-11-30-21(24-14)16-8-6-10-18(28-2)19(16)29-3/h4-11H,12H2,1-3H3
InChIKeyNLBHWUVMBRULCY-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.02
Rot. Bonds6

About 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 46683827) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID46683827
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nc4ccccc4c4nc(C)nn34)cs2)c1OC
InChIInChI=1S/C22H19N5O2S2/c1-13-23-20-15-7-4-5-9-17(15)25-22(27(20)26-13)31-12-14-11-30-21(24-14)16-8-6-10-18(28-2)19(16)29-3/h4-11H,12H2,1-3H3
InChIKeyNLBHWUVMBRULCY-UHFFFAOYSA-N
XLogP5.02
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
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
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 17448680
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
5-[3-(4-methoxyphenoxy)propylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 24601166
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
3-(2-ethoxyphenyl)-5-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24601265
3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29437569
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole (CID 46683827) is 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole is COc1cccc(-c2nc(CSc3nc4ccccc4c4nc(C)nn34)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is NLBHWUVMBRULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-13-23-20-15-7-4-5-9-17(15)25-22(27(20)26-13)31-12-14-11-30-21(24-14)16-8-6-10-18(28-2)19(16)29-3/h4-11H,12H2,1-3H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 449.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46683827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).