N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C20H20Cl2N4O2S — CID 67238352

IUPACN'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(COc3ccccc3Cl)ns2)cc1Cl
InChIInChI=1S/C20H20Cl2N4O2S/c1-4-26(3)12-23-16-9-13(2)18(10-15(16)22)28-20-24-19(25-29-20)11-27-17-8-6-5-7-14(17)21/h5-10,12H,4,11H2,1-3H3/b23-12+
InChIKeyIHKRYYLTAIFRNJ-FSJBWODESA-N
MW451.38 g/mol
LogP6.14
Rot. Bonds8

About N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 67238352) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID67238352
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC NameN'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(COc3ccccc3Cl)ns2)cc1Cl
InChIInChI=1S/C20H20Cl2N4O2S/c1-4-26(3)12-23-16-9-13(2)18(10-15(16)22)28-20-24-19(25-29-20)11-27-17-8-6-5-7-14(17)21/h5-10,12H,4,11H2,1-3H3/b23-12+
InChIKeyIHKRYYLTAIFRNJ-FSJBWODESA-N
XLogP6.14
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 67238352) is N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(COc3ccccc3Cl)ns2)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is IHKRYYLTAIFRNJ-FSJBWODESA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-4-26(3)12-23-16-9-13(2)18(10-15(16)22)28-20-24-19(25-29-20)11-27-17-8-6-5-7-14(17)21/h5-10,12H,4,11H2,1-3H3/b23-12+.
What are the key properties of N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 451.38 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[3-[(2-chlorophenoxy)methyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 67238352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).