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

C14H14Cl2N2O3S — CID 139827996

IUPACmethyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOCn1c(SCc2ccccc2C(=O)OC)nc(Cl)c1Cl
InChIInChI=1S/C14H14Cl2N2O3S/c1-20-8-18-12(16)11(15)17-14(18)22-7-9-5-3-4-6-10(9)13(19)21-2/h3-6H,7-8H2,1-2H3
InChIKeyKUYVUIAMBYQNFV-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.87
Rot. Bonds6

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

methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 139827996) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID139827996
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Namemethyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOCn1c(SCc2ccccc2C(=O)OC)nc(Cl)c1Cl
InChIInChI=1S/C14H14Cl2N2O3S/c1-20-8-18-12(16)11(15)17-14(18)22-7-9-5-3-4-6-10(9)13(19)21-2/h3-6H,7-8H2,1-2H3
InChIKeyKUYVUIAMBYQNFV-UHFFFAOYSA-N
XLogP3.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
N-[2-[2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]phenoxy]ethyl]-N-methylpyridin-2-amine
CID 139827986
methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
CID 82975981
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 69454734
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 2-[[(4S)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]sulfanylmethyl]benzoate
CID 124881721
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798706
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate (CID 139827996) is methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate is COCn1c(SCc2ccccc2C(=O)OC)nc(Cl)c1Cl.
What is the InChIKey of methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is KUYVUIAMBYQNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3S/c1-20-8-18-12(16)11(15)17-14(18)22-7-9-5-3-4-6-10(9)13(19)21-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 361.25 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 139827996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).