N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

C21H19F3N4O3S — CID 137173563

IUPACN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)ccc1O
InChIInChI=1S/C21H19F3N4O3S/c1-2-31-18-8-13(6-7-17(18)29)11-25-28-19(30)10-16-12-32-20(27-16)26-15-5-3-4-14(9-15)21(22,23)24/h3-9,11-12,29H,2,10H2,1H3,(H,26,27)(H,28,30)/b25-11-
InChIKeyUHMSEFSUQFTQEY-GATIEOLUSA-N
MW464.47 g/mol
LogP4.70
Rot. Bonds8

About N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 137173563) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
PubChem CID137173563
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)ccc1O
InChIInChI=1S/C21H19F3N4O3S/c1-2-31-18-8-13(6-7-17(18)29)11-25-28-19(30)10-16-12-32-20(27-16)26-15-5-3-4-14(9-15)21(22,23)24/h3-9,11-12,29H,2,10H2,1H3,(H,26,27)(H,28,30)/b25-11-
InChIKeyUHMSEFSUQFTQEY-GATIEOLUSA-N
XLogP4.70
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 137062410
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 137062440
N-[(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 996618
2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1139883
N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 135708635
N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 6180167
N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 136908980
2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
N-methyl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30859922
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354
N-(4-bromophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940674
2-(4-tert-butylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137057622

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 137173563) is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is CCOc1cc(/C=N\NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)ccc1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is UHMSEFSUQFTQEY-GATIEOLUSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-2-31-18-8-13(6-7-17(18)29)11-25-28-19(30)10-16-12-32-20(27-16)26-15-5-3-4-14(9-15)21(22,23)24/h3-9,11-12,29H,2,10H2,1H3,(H,26,27)(H,28,30)/b25-11-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 464.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 137173563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).