N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C22H20Cl2N4OS — CID 66690168

IUPACN'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(Cl)cc3Cl)c2C#N)cc1C
InChIInChI=1S/C22H20Cl2N4OS/c1-5-28(4)12-26-19-8-14(3)20(9-13(19)2)29-22-17(11-25)21(27-30-22)16-7-6-15(23)10-18(16)24/h6-10,12H,5H2,1-4H3/b26-12+
InChIKeyMGIFZSUUNULMGB-RPPGKUMJSA-N
MW459.40 g/mol
LogP7.01
Rot. Bonds6

About N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690168) has the molecular formula C22H20Cl2N4OS and a molecular weight of 459.40 g/mol. Its IUPAC name is N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID66690168
Molecular FormulaC22H20Cl2N4OS
Molecular Weight459.40 g/mol
Exact Mass458.07
IUPAC NameN'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(Cl)cc3Cl)c2C#N)cc1C
InChIInChI=1S/C22H20Cl2N4OS/c1-5-28(4)12-26-19-8-14(3)20(9-13(19)2)29-22-17(11-25)21(27-30-22)16-7-6-15(23)10-18(16)24/h6-10,12H,5H2,1-4H3/b26-12+
InChIKeyMGIFZSUUNULMGB-RPPGKUMJSA-N
XLogP7.01
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690168) is N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(Cl)cc3Cl)c2C#N)cc1C.
What is the InChIKey of N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is MGIFZSUUNULMGB-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H20Cl2N4OS/c1-5-28(4)12-26-19-8-14(3)20(9-13(19)2)29-22-17(11-25)21(27-30-22)16-7-6-15(23)10-18(16)24/h6-10,12H,5H2,1-4H3/b26-12+.
What are the key properties of N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 459.40 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).