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

C20H16ClFN4OS — CID 66691308

IUPACN'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C20H16ClFN4OS/c1-12-8-17(24-11-26(2)3)16(21)9-18(12)27-20-15(10-23)19(25-28-20)13-4-6-14(22)7-5-13/h4-9,11H,1-3H3/b24-11+
InChIKeyMCASVLDAAWCTKJ-BHGWPJFGSA-N
MW414.89 g/mol
LogP5.80
Rot. Bonds5

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

N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66691308) has the molecular formula C20H16ClFN4OS and a molecular weight of 414.89 g/mol. Its IUPAC name is N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66691308
Molecular FormulaC20H16ClFN4OS
Molecular Weight414.89 g/mol
Exact Mass414.07
IUPAC NameN'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C20H16ClFN4OS/c1-12-8-17(24-11-26(2)3)16(21)9-18(12)27-20-15(10-23)19(25-28-20)13-4-6-14(22)7-5-13/h4-9,11H,1-3H3/b24-11+
InChIKeyMCASVLDAAWCTKJ-BHGWPJFGSA-N
XLogP5.80
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.80
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,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (CID 66691308) is N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is MCASVLDAAWCTKJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H16ClFN4OS/c1-12-8-17(24-11-26(2)3)16(21)9-18(12)27-20-15(10-23)19(25-28-20)13-4-6-14(22)7-5-13/h4-9,11H,1-3H3/b24-11+.
What are the key properties of N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[2-chloro-4-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 414.89 g/mol, XLogP of 5.80, 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-[[4-cyano-3-(4-fluorophenyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66691308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).