2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid

C23H21F3N2O4S — CID 24949441

IUPAC2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-3-19(15-6-10-18(11-7-15)31-13-21(29)30)28-32-12-20-14(2)27-22(33-20)16-4-8-17(9-5-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,29,30)/b28-19+
InChIKeyRUJZKTBQTYHWMO-TURZUDJPSA-N
MW478.49 g/mol
LogP5.93
Rot. Bonds9

About 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid

2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid (PubChem CID 24949441) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
PubChem CID24949441
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-3-19(15-6-10-18(11-7-15)31-13-21(29)30)28-32-12-20-14(2)27-22(33-20)16-4-8-17(9-5-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,29,30)/b28-19+
InChIKeyRUJZKTBQTYHWMO-TURZUDJPSA-N
XLogP5.93
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid (CID 24949441) is 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid is CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is RUJZKTBQTYHWMO-TURZUDJPSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-3-19(15-6-10-18(11-7-15)31-13-21(29)30)28-32-12-20-14(2)27-22(33-20)16-4-8-17(9-5-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,29,30)/b28-19+.
What are the key properties of 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 478.49 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-ethyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 24949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).