methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate

C24H19ClN2O5S — CID 10600858

IUPACmethyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3nc(SCC(=O)c4ccc(O)c(Cl)c4)[nH]c3c2)c1
InChIInChI=1S/C24H19ClN2O5S/c1-31-23(30)16-4-2-3-14(9-16)12-32-17-6-7-19-20(11-17)27-24(26-19)33-13-22(29)15-5-8-21(28)18(25)10-15/h2-11,28H,12-13H2,1H3,(H,26,27)
InChIKeyWZWRFTUZZBHHSL-UHFFFAOYSA-N
MW482.95 g/mol
LogP5.26
Rot. Bonds8

About methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate

methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate (PubChem CID 10600858) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate
PubChem CID10600858
Molecular FormulaC24H19ClN2O5S
Molecular Weight482.95 g/mol
Exact Mass482.07
IUPAC Namemethyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3nc(SCC(=O)c4ccc(O)c(Cl)c4)[nH]c3c2)c1
InChIInChI=1S/C24H19ClN2O5S/c1-31-23(30)16-4-2-3-14(9-16)12-32-17-6-7-19-20(11-17)27-24(26-19)33-13-22(29)15-5-8-21(28)18(25)10-15/h2-11,28H,12-13H2,1H3,(H,26,27)
InChIKeyWZWRFTUZZBHHSL-UHFFFAOYSA-N
XLogP5.26
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.95
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate (CID 10600858) is methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3nc(SCC(=O)c4ccc(O)c(Cl)c4)[nH]c3c2)c1.
What is the InChIKey of methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate?
The InChIKey is WZWRFTUZZBHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-31-23(30)16-4-2-3-14(9-16)12-32-17-6-7-19-20(11-17)27-24(26-19)33-13-22(29)15-5-8-21(28)18(25)10-15/h2-11,28H,12-13H2,1H3,(H,26,27).
What are the key properties of methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate?
methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate has a molecular weight of 482.95 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(3-chloro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3H-benzimidazol-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 10600858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).