N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C19H26BrN3OS — CID 58214472

IUPACN'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(Br)c(C(C)(C)C)s2)cc1C
InChIInChI=1S/C19H26BrN3OS/c1-8-23(7)11-21-14-9-13(3)15(10-12(14)2)24-18-22-17(20)16(25-18)19(4,5)6/h9-11H,8H2,1-7H3/b21-11+
InChIKeyLFDMBRIFEVFRST-SRZZPIQSSA-N
MW424.41 g/mol
LogP6.22
Rot. Bonds5

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

N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214472) has the molecular formula C19H26BrN3OS and a molecular weight of 424.41 g/mol. Its IUPAC name is N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214472
Molecular FormulaC19H26BrN3OS
Molecular Weight424.41 g/mol
Exact Mass423.10
IUPAC NameN'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(Br)c(C(C)(C)C)s2)cc1C
InChIInChI=1S/C19H26BrN3OS/c1-8-23(7)11-21-14-9-13(3)15(10-12(14)2)24-18-22-17(20)16(25-18)19(4,5)6/h9-11H,8H2,1-7H3/b21-11+
InChIKeyLFDMBRIFEVFRST-SRZZPIQSSA-N
XLogP6.22
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 56.22
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-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214472) is N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(Br)c(C(C)(C)C)s2)cc1C.
What is the InChIKey of N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is LFDMBRIFEVFRST-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H26BrN3OS/c1-8-23(7)11-21-14-9-13(3)15(10-12(14)2)24-18-22-17(20)16(25-18)19(4,5)6/h9-11H,8H2,1-7H3/b21-11+.
What are the key properties of N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 424.41 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-bromo-5-tert-butyl-1,3-thiazol-2-yl)oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).