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

C21H19ClN4OS — CID 66691364

IUPACN'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2snc(-c3ccc(Cl)cc3)c2C#N)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C21H19ClN4OS/c1-13-10-19(14(2)9-18(13)24-12-26(3)4)27-21-17(11-23)20(25-28-21)15-5-7-16(22)8-6-15/h5-10,12H,1-4H3/b24-12+
InChIKeyCEFLJOCJJQQPKO-WYMPLXKRSA-N
MW410.93 g/mol
LogP5.97
Rot. Bonds5

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

N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66691364) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66691364
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC NameN'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2snc(-c3ccc(Cl)cc3)c2C#N)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C21H19ClN4OS/c1-13-10-19(14(2)9-18(13)24-12-26(3)4)27-21-17(11-23)20(25-28-21)15-5-7-16(22)8-6-15/h5-10,12H,1-4H3/b24-12+
InChIKeyCEFLJOCJJQQPKO-WYMPLXKRSA-N
XLogP5.97
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.97
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-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (CID 66691364) is N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(Oc2snc(-c3ccc(Cl)cc3)c2C#N)c(C)cc1/N=C/N(C)C.
What is the InChIKey of N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is CEFLJOCJJQQPKO-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-13-10-19(14(2)9-18(13)24-12-26(3)4)27-21-17(11-23)20(25-28-21)15-5-7-16(22)8-6-15/h5-10,12H,1-4H3/b24-12+.
What are the key properties of N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 410.93 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-(4-chlorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66691364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).