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

C22H24ClN3OS — CID 66691018

IUPACN'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(Cc3ccccc3)c2Cl)cc1C
InChIInChI=1S/C22H24ClN3OS/c1-5-26(4)14-24-18-11-16(3)20(12-15(18)2)27-22-21(23)19(25-28-22)13-17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3/b24-14+
InChIKeyWYCZHSKFLGSDIQ-ZVHZXABRSA-N
MW413.97 g/mol
LogP6.41
Rot. Bonds7

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

N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66691018) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID66691018
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(Cc3ccccc3)c2Cl)cc1C
InChIInChI=1S/C22H24ClN3OS/c1-5-26(4)14-24-18-11-16(3)20(12-15(18)2)27-22-21(23)19(25-28-22)13-17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3/b24-14+
InChIKeyWYCZHSKFLGSDIQ-ZVHZXABRSA-N
XLogP6.41
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66691018) is N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(Cc3ccccc3)c2Cl)cc1C.
What is the InChIKey of N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WYCZHSKFLGSDIQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-5-26(4)14-24-18-11-16(3)20(12-15(18)2)27-22-21(23)19(25-28-22)13-17-9-7-6-8-10-17/h6-12,14H,5,13H2,1-4H3/b24-14+.
What are the key properties of N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 413.97 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-benzyl-4-chloro-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66691018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).