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

C20H15Cl2FN4OS — CID 66690349

IUPACN'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2Cl)c1C#N
InChIInChI=1S/C20H15Cl2FN4OS/c1-11-6-17(25-10-27(2)3)16(22)8-18(11)28-20-14(9-24)19(26-29-20)13-5-4-12(23)7-15(13)21/h4-8,10H,1-3H3/b25-10+
InChIKeyTZGJEKVLAKUGDW-KIBLKLHPSA-N
MW449.34 g/mol
LogP6.45
Rot. Bonds5

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

N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66690349) has the molecular formula C20H15Cl2FN4OS and a molecular weight of 449.34 g/mol. Its IUPAC name is N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66690349
Molecular FormulaC20H15Cl2FN4OS
Molecular Weight449.34 g/mol
Exact Mass448.03
IUPAC NameN'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2Cl)c1C#N
InChIInChI=1S/C20H15Cl2FN4OS/c1-11-6-17(25-10-27(2)3)16(22)8-18(11)28-20-14(9-24)19(26-29-20)13-5-4-12(23)7-15(13)21/h4-8,10H,1-3H3/b25-10+
InChIKeyTZGJEKVLAKUGDW-KIBLKLHPSA-N
XLogP6.45
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 56.45
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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Related Compounds

N'-[4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66689933
N'-[5-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690022
N'-[5-chloro-4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide
CID 66690090
N'-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
CID 66690103
N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide
CID 66690104
N'-[2-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690122
N'-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
CID 66690180
N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690278
N'-[2-chloro-4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690294
N'-[5-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide
CID 66690296
N'-[4-[[4-cyano-3-(3-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 66690371
N'-[5-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N,N-dimethylmethanimidamide
CID 66690380

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (CID 66690349) is N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2Cl)c1C#N.
What is the InChIKey of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is TZGJEKVLAKUGDW-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H15Cl2FN4OS/c1-11-6-17(25-10-27(2)3)16(22)8-18(11)28-20-14(9-24)19(26-29-20)13-5-4-12(23)7-15(13)21/h4-8,10H,1-3H3/b25-10+.
What are the key properties of N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 449.34 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[3-(2-chloro-4-fluorophenyl)-4-cyano-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66690349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).