N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C21H18ClFN4OS — CID 66690485

IUPACN'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(F)cc3)c2C#N)cc1Cl
InChIInChI=1S/C21H18ClFN4OS/c1-4-27(3)12-25-18-9-13(2)19(10-17(18)22)28-21-16(11-24)20(26-29-21)14-5-7-15(23)8-6-14/h5-10,12H,4H2,1-3H3/b25-12+
InChIKeyWYXGTSMHLWIBJD-BRJLIKDPSA-N
MW428.92 g/mol
LogP6.19
Rot. Bonds6

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

N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690485) has the molecular formula C21H18ClFN4OS and a molecular weight of 428.92 g/mol. Its IUPAC name is N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID66690485
Molecular FormulaC21H18ClFN4OS
Molecular Weight428.92 g/mol
Exact Mass428.09
IUPAC NameN'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(F)cc3)c2C#N)cc1Cl
InChIInChI=1S/C21H18ClFN4OS/c1-4-27(3)12-25-18-9-13(2)19(10-17(18)22)28-21-16(11-24)20(26-29-21)14-5-7-15(23)8-6-14/h5-10,12H,4H2,1-3H3/b25-12+
InChIKeyWYXGTSMHLWIBJD-BRJLIKDPSA-N
XLogP6.19
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.19
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'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690485) is N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(-c3ccc(F)cc3)c2C#N)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WYXGTSMHLWIBJD-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H18ClFN4OS/c1-4-27(3)12-25-18-9-13(2)19(10-17(18)22)28-21-16(11-24)20(26-29-21)14-5-7-15(23)8-6-14/h5-10,12H,4H2,1-3H3/b25-12+.
What are the key properties of N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 428.92 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).