2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C21H17F3N4O4S — CID 1139883

IUPAC2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(8-14)26-20-27-16(12-33-20)9-18(29)28-25-10-13-4-6-17(7-5-13)32-11-19(30)31/h1-8,10,12H,9,11H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyOWQPVFLNNBIQDR-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.06
Rot. Bonds9

About 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 1139883) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID1139883
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=NNC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(8-14)26-20-27-16(12-33-20)9-18(29)28-25-10-13-4-6-17(7-5-13)32-11-19(30)31/h1-8,10,12H,9,11H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyOWQPVFLNNBIQDR-UHFFFAOYSA-N
XLogP4.06
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-bromo-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 137062440
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 137173563
N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 135708635
N-[(4-methoxy-3-methylphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 996618
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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 6180167
N-methyl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30859922
N-(4-bromophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940674
N-(3-chloro-4-fluorophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940704
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 1139883) is 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=NNC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is OWQPVFLNNBIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c22-21(23,24)14-2-1-3-15(8-14)26-20-27-16(12-33-20)9-18(29)28-25-10-13-4-6-17(7-5-13)32-11-19(30)31/h1-8,10,12H,9,11H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 478.45 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1139883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).