2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide

C24H26F3N3O2S — CID 89229322

IUPAC2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C/C(N)=N/O)c(C)c1
InChIInChI=1S/C24H26F3N3O2S/c1-3-4-5-20-21(14-32-19-11-8-17(15(2)12-19)13-22(28)30-31)33-23(29-20)16-6-9-18(10-7-16)24(25,26)27/h6-12,31H,3-5,13-14H2,1-2H3,(H2,28,30)
InChIKeyZWYUQVQGWTXNDX-UHFFFAOYSA-N
MW477.55 g/mol
LogP6.35
Rot. Bonds9

About 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide

2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide (PubChem CID 89229322) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide
PubChem CID89229322
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC Name2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C/C(N)=N/O)c(C)c1
InChIInChI=1S/C24H26F3N3O2S/c1-3-4-5-20-21(14-32-19-11-8-17(15(2)12-19)13-22(28)30-31)33-23(29-20)16-6-9-18(10-7-16)24(25,26)27/h6-12,31H,3-5,13-14H2,1-2H3,(H2,28,30)
InChIKeyZWYUQVQGWTXNDX-UHFFFAOYSA-N
XLogP6.35
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9823501
3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9845832
(E)-3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acrylic acid
CID 9932563
{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-acetic acid
CID 22727983
(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
CID 22728016
2,2-Dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
DW-1350
CID 10139005
5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-4H-1,2-oxazole
CID 16746036
5-(4-Methoxyphenyl)-4-methyl-2-(4-methylphenyl)-1,3-thiazole
CID 118719704
2-[(E)-1-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 137636410
methyl (E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
CID 166631516
2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
CID 24949441

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide (CID 89229322) is 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C/C(N)=N/O)c(C)c1.
What is the InChIKey of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
The InChIKey is ZWYUQVQGWTXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-3-4-5-20-21(14-32-19-11-8-17(15(2)12-19)13-22(28)30-31)33-23(29-20)16-6-9-18(10-7-16)24(25,26)27/h6-12,31H,3-5,13-14H2,1-2H3,(H2,28,30).
What are the key properties of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide has a molecular weight of 477.55 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 89229322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).