2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole

C21H19N3O2S2 — CID 55546719

IUPAC2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3ncc(-c4ccccc4)[nH]3)cs2)c(OC)c1
InChIInChI=1S/C21H19N3O2S2/c1-25-16-8-9-17(19(10-16)26-2)20-23-15(12-27-20)13-28-21-22-11-18(24-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyHSPXAZALAKFJML-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.51
Rot. Bonds7

About 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole

2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 55546719) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID55546719
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3ncc(-c4ccccc4)[nH]3)cs2)c(OC)c1
InChIInChI=1S/C21H19N3O2S2/c1-25-16-8-9-17(19(10-16)26-2)20-23-15(12-27-20)13-28-21-22-11-18(24-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyHSPXAZALAKFJML-UHFFFAOYSA-N
XLogP5.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 35039852
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
2-(3-methoxyphenyl)-4-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazole
CID 52772137
2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 46686043
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55604444
2-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]quinoxaline
CID 70096506
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643
4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole
CID 52644610
4-[(4-fluorophenyl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112775383
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole (CID 55546719) is 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nc(CSc3ncc(-c4ccccc4)[nH]3)cs2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is HSPXAZALAKFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-25-16-8-9-17(19(10-16)26-2)20-23-15(12-27-20)13-28-21-22-11-18(24-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24).
What are the key properties of 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 55546719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).