methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate

C27H23ClN2O5S — CID 54005158

IUPACmethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate
SMILESCOC(=O)c1c(SCc2ccc(OC)cc2)nc(-c2ccccc2)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C27H23ClN2O5S/c1-32-20-10-8-17(9-11-20)15-36-26-24(27(31)33-2)30(25(29-26)18-6-4-3-5-7-18)14-19-12-22-23(13-21(19)28)35-16-34-22/h3-13H,14-16H2,1-2H3
InChIKeyKOIOFCNUBYRDFY-UHFFFAOYSA-N
MW523.01 g/mol
LogP6.07
Rot. Bonds8

About methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate

methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate (PubChem CID 54005158) has the molecular formula C27H23ClN2O5S and a molecular weight of 523.01 g/mol. Its IUPAC name is methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate
PubChem CID54005158
Molecular FormulaC27H23ClN2O5S
Molecular Weight523.01 g/mol
Exact Mass522.10
IUPAC Namemethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate
SMILESCOC(=O)c1c(SCc2ccc(OC)cc2)nc(-c2ccccc2)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C27H23ClN2O5S/c1-32-20-10-8-17(9-11-20)15-36-26-24(27(31)33-2)30(25(29-26)18-6-4-3-5-7-18)14-19-12-22-23(13-21(19)28)35-16-34-22/h3-13H,14-16H2,1-2H3
InChIKeyKOIOFCNUBYRDFY-UHFFFAOYSA-N
XLogP6.07
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate (CID 54005158) is methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate is COC(=O)c1c(SCc2ccc(OC)cc2)nc(-c2ccccc2)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate?
The InChIKey is KOIOFCNUBYRDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5S/c1-32-20-10-8-17(9-11-20)15-36-26-24(27(31)33-2)30(25(29-26)18-6-4-3-5-7-18)14-19-12-22-23(13-21(19)28)35-16-34-22/h3-13H,14-16H2,1-2H3.
What are the key properties of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate?
methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate has a molecular weight of 523.01 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylimidazole-4-carboxylate is sourced from PubChem (CID 54005158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).