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

C26H21ClN2O5S2 — CID 139761015

IUPACmethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate
SMILESCOC(=O)c1c(Sc2ccc(OC)cc2)nc(Sc2ccccc2)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H21ClN2O5S2/c1-31-17-8-10-19(11-9-17)35-24-23(25(30)32-2)29(26(28-24)36-18-6-4-3-5-7-18)14-16-12-21-22(13-20(16)27)34-15-33-21/h3-13H,14-15H2,1-2H3
InChIKeyXMMOPKYOZBSEJL-UHFFFAOYSA-N
MW541.05 g/mol
LogP6.41
Rot. Bonds8

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

methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate (PubChem CID 139761015) has the molecular formula C26H21ClN2O5S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate
PubChem CID139761015
Molecular FormulaC26H21ClN2O5S2
Molecular Weight541.05 g/mol
Exact Mass540.06
IUPAC Namemethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate
SMILESCOC(=O)c1c(Sc2ccc(OC)cc2)nc(Sc2ccccc2)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H21ClN2O5S2/c1-31-17-8-10-19(11-9-17)35-24-23(25(30)32-2)29(26(28-24)36-18-6-4-3-5-7-18)14-16-12-21-22(13-20(16)27)34-15-33-21/h3-13H,14-15H2,1-2H3
InChIKeyXMMOPKYOZBSEJL-UHFFFAOYSA-N
XLogP6.41
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate (CID 139761015) is methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate is COC(=O)c1c(Sc2ccc(OC)cc2)nc(Sc2ccccc2)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate?
The InChIKey is XMMOPKYOZBSEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S2/c1-31-17-8-10-19(11-9-17)35-24-23(25(30)32-2)29(26(28-24)36-18-6-4-3-5-7-18)14-16-12-21-22(13-20(16)27)34-15-33-21/h3-13H,14-15H2,1-2H3.
What are the key properties of methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate?
methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-methoxyphenyl)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate has a molecular weight of 541.05 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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)sulfanyl-2-phenylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 139761015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).