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

C21H18Cl2N4OS — CID 66690589

IUPACN'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2snc(-c3ccc(Cl)cc3Cl)c2C#N)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C21H18Cl2N4OS/c1-12-8-19(13(2)7-18(12)25-11-27(3)4)28-21-16(10-24)20(26-29-21)15-6-5-14(22)9-17(15)23/h5-9,11H,1-4H3/b25-11+
InChIKeyXVQVJCDMJAKEHT-OPEKNORGSA-N
MW445.38 g/mol
LogP6.62
Rot. Bonds5

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

N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66690589) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66690589
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC NameN'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2snc(-c3ccc(Cl)cc3Cl)c2C#N)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C21H18Cl2N4OS/c1-12-8-19(13(2)7-18(12)25-11-27(3)4)28-21-16(10-24)20(26-29-21)15-6-5-14(22)9-17(15)23/h5-9,11H,1-4H3/b25-11+
InChIKeyXVQVJCDMJAKEHT-OPEKNORGSA-N
XLogP6.62
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.62
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,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (CID 66690589) is N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(Oc2snc(-c3ccc(Cl)cc3Cl)c2C#N)c(C)cc1/N=C/N(C)C.
What is the InChIKey of N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is XVQVJCDMJAKEHT-OPEKNORGSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-12-8-19(13(2)7-18(12)25-11-27(3)4)28-21-16(10-24)20(26-29-21)15-6-5-14(22)9-17(15)23/h5-9,11H,1-4H3/b25-11+.
What are the key properties of N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 445.38 g/mol, XLogP of 6.62, 5 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,N-dimethylmethanimidamide is sourced from PubChem (CID 66690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).