2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C20H18N2O4S — CID 43026675

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC2COc3ccccc3O2)n1-c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-27-20-21-11-16(22(20)14-7-3-2-4-8-14)19(23)25-13-15-12-24-17-9-5-6-10-18(17)26-15/h2-11,15H,12-13H2,1H3
InChIKeyVDZFYZOYAQCNJZ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.59
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 43026675) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID43026675
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC2COc3ccccc3O2)n1-c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-27-20-21-11-16(22(20)14-7-3-2-4-8-14)19(23)25-13-15-12-24-17-9-5-6-10-18(17)26-15/h2-11,15H,12-13H2,1H3
InChIKeyVDZFYZOYAQCNJZ-UHFFFAOYSA-N
XLogP3.59
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 40704923
2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 30025242
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486807
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 8008533
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 43006495
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 43015733
(3-ethoxycarbonylfuran-2-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486941
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29487042

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 43026675) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC2COc3ccccc3O2)n1-c1ccccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is VDZFYZOYAQCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-27-20-21-11-16(22(20)14-7-3-2-4-8-14)19(23)25-13-15-12-24-17-9-5-6-10-18(17)26-15/h2-11,15H,12-13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 43026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).