N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine

C16H9Cl4N3OS — CID 23966794

IUPACN-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine
SMILESClc1ccc(C=Nc2nnc(COc3ccc(Cl)cc3Cl)s2)c(Cl)c1
InChIInChI=1S/C16H9Cl4N3OS/c17-10-2-1-9(12(19)5-10)7-21-16-23-22-15(25-16)8-24-14-4-3-11(18)6-13(14)20/h1-7H,8H2
InChIKeyQGSOVVLESPVQJO-UHFFFAOYSA-N
MW433.15 g/mol
LogP6.48
Rot. Bonds5

About N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine

N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine (PubChem CID 23966794) has the molecular formula C16H9Cl4N3OS and a molecular weight of 433.15 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine
PubChem CID23966794
Molecular FormulaC16H9Cl4N3OS
Molecular Weight433.15 g/mol
Exact Mass430.92
IUPAC NameN-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine
SMILESClc1ccc(C=Nc2nnc(COc3ccc(Cl)cc3Cl)s2)c(Cl)c1
InChIInChI=1S/C16H9Cl4N3OS/c17-10-2-1-9(12(19)5-10)7-21-16-23-22-15(25-16)8-24-14-4-3-11(18)6-13(14)20/h1-7H,8H2
InChIKeyQGSOVVLESPVQJO-UHFFFAOYSA-N
XLogP6.48
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.15
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(2-chloro-4-fluorophenoxy)methyl]-1,3,4-thiadiazole
CID 80606949
1-(2,4-dichlorophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 5070824
1-(2,4-dichlorophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 3629789
1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea
CID 23643272
2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
CID 10392028
(E)-N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)methanimine
CID 177385490
3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46202829
1-[2-[(2,4-dichlorophenoxy)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82190991
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-1-methylbenzimidazole
CID 46310358
2-(2,4-dichlorophenoxy)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3158232
3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 14899927
5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608490

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine?
The IUPAC name of N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine (CID 23966794) is N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine.
What is the SMILES notation for N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine?
The canonical SMILES for N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine is Clc1ccc(C=Nc2nnc(COc3ccc(Cl)cc3Cl)s2)c(Cl)c1.
What is the InChIKey of N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine?
The InChIKey is QGSOVVLESPVQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl4N3OS/c17-10-2-1-9(12(19)5-10)7-21-16-23-22-15(25-16)8-24-14-4-3-11(18)6-13(14)20/h1-7H,8H2.
What are the key properties of N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine?
N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine has a molecular weight of 433.15 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2,4-dichlorophenyl)methanimine is sourced from PubChem (CID 23966794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).