methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride

C12H11Cl3N2O2S — CID 139828013

IUPACmethyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CSc2nc(Cl)c(Cl)[nH]2)cc1.Cl
InChIInChI=1S/C12H10Cl2N2O2S.ClH/c1-18-11(17)8-4-2-7(3-5-8)6-19-12-15-9(13)10(14)16-12;/h2-5H,6H2,1H3,(H,15,16);1H
InChIKeyXZAFRIWGUCSNBW-UHFFFAOYSA-N
MW353.66 g/mol
LogP4.22
Rot. Bonds4

About methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride

methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride (PubChem CID 139828013) has the molecular formula C12H11Cl3N2O2S and a molecular weight of 353.66 g/mol. Its IUPAC name is methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride
PubChem CID139828013
Molecular FormulaC12H11Cl3N2O2S
Molecular Weight353.66 g/mol
Exact Mass351.96
IUPAC Namemethyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CSc2nc(Cl)c(Cl)[nH]2)cc1.Cl
InChIInChI=1S/C12H10Cl2N2O2S.ClH/c1-18-11(17)8-4-2-7(3-5-8)6-19-12-15-9(13)10(14)16-12;/h2-5H,6H2,1H3,(H,15,16);1H
InChIKeyXZAFRIWGUCSNBW-UHFFFAOYSA-N
XLogP4.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride with MolForge

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Related Compounds

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methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate
CID 166366606
methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
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methyl 4-[(3-oxo-4H-quinoxalin-2-yl)sulfanylmethyl]benzoate
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methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
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methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
CID 6408885
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
methyl 4-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 8783821

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride (CID 139828013) is methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride is COC(=O)c1ccc(CSc2nc(Cl)c(Cl)[nH]2)cc1.Cl.
What is the InChIKey of methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride?
The InChIKey is XZAFRIWGUCSNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S.ClH/c1-18-11(17)8-4-2-7(3-5-8)6-19-12-15-9(13)10(14)16-12;/h2-5H,6H2,1H3,(H,15,16);1H.
What are the key properties of methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride?
methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride has a molecular weight of 353.66 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dichloro-1H-imidazol-2-yl)sulfanylmethyl]benzoate;hydrochloride is sourced from PubChem (CID 139828013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).