2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate

C26H26F3N5O5S — CID 123695772

IUPAC2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate
SMILESCOCCOC=NS(O)(O)c1cc(-c2ccc(/N=C(\C)Nc3cccc(OC(F)(F)F)c3)cc2)c2cn[nH]c2c1
InChIInChI=1S/C26H26F3N5O5S/c1-17(33-20-4-3-5-21(12-20)39-26(27,28)29)32-19-8-6-18(7-9-19)23-13-22(14-25-24(23)15-30-34-25)40(35,36)31-16-38-11-10-37-2/h3-9,12-16,35-36H,10-11H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyXKNHGALTFKLAKE-UHFFFAOYSA-N
MW577.59 g/mol
LogP7.01
Rot. Bonds10

About 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate

2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate (PubChem CID 123695772) has the molecular formula C26H26F3N5O5S and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate.

Molecular Properties

Compound Name2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate
PubChem CID123695772
Molecular FormulaC26H26F3N5O5S
Molecular Weight577.59 g/mol
Exact Mass577.16
IUPAC Name2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate
SMILESCOCCOC=NS(O)(O)c1cc(-c2ccc(/N=C(\C)Nc3cccc(OC(F)(F)F)c3)cc2)c2cn[nH]c2c1
InChIInChI=1S/C26H26F3N5O5S/c1-17(33-20-4-3-5-21(12-20)39-26(27,28)29)32-19-8-6-18(7-9-19)23-13-22(14-25-24(23)15-30-34-25)40(35,36)31-16-38-11-10-37-2/h3-9,12-16,35-36H,10-11H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyXKNHGALTFKLAKE-UHFFFAOYSA-N
XLogP7.01
TPSA133.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-[2-(2-methoxyethoxy)ethylamino]-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 51040341
1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 51040340
N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide
CID 51039688
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
5-[(4-methylphenyl)sulfamoyl]-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 53115477
N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
CID 112701030
2-amino-4-methoxy-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 62473347
6-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]hexanamide
CID 167849259
3-(2-chlorophenyl)-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 46920090
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate?
The IUPAC name of 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate (CID 123695772) is 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate.
What is the SMILES notation for 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate?
The canonical SMILES for 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate is COCCOC=NS(O)(O)c1cc(-c2ccc(/N=C(\C)Nc3cccc(OC(F)(F)F)c3)cc2)c2cn[nH]c2c1.
What is the InChIKey of 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate?
The InChIKey is XKNHGALTFKLAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O5S/c1-17(33-20-4-3-5-21(12-20)39-26(27,28)29)32-19-8-6-18(7-9-19)23-13-22(14-25-24(23)15-30-34-25)40(35,36)31-16-38-11-10-37-2/h3-9,12-16,35-36H,10-11H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate?
2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate has a molecular weight of 577.59 g/mol, XLogP of 7.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[dihydroxy-[4-[4-[1-[3-(trifluoromethoxy)anilino]ethylideneamino]phenyl]-1H-indazol-6-yl]-λ4-sulfanyl]methanimidate is sourced from PubChem (CID 123695772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).