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

C23H21F3N2O4S — CID 24759099

IUPAC2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30)/b28-14+
InChIKeyODUUUGYLEOEHRQ-CCVNUDIWSA-N
MW478.49 g/mol
LogP5.85
Rot. Bonds8

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

2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid (PubChem CID 24759099) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
PubChem CID24759099
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30)/b28-14+
InChIKeyODUUUGYLEOEHRQ-CCVNUDIWSA-N
XLogP5.85
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.85
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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Related Compounds

GW 501516
CID 9803963
GW-0742
CID 9934458
Sodelglitazar
CID 9805950
2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid
CID 10274627
2-Methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)amino]methyl}phenoxy)propanoic acid
CID 16109190
2-(2-Methyl-4-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methylselanyl)phenoxy)acetic acid
CID 11620299
2-Methyl-2-[4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]propanoic acid
CID 16109183
2-(4-((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methylselanyl)-2-methylphenoxy)acetic acid
CID 50925503
2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic acid
CID 60166650
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
2-[2-Methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 9889284

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid (CID 24759099) is 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid is C/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is ODUUUGYLEOEHRQ-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30)/b28-14+.
What are the key properties of 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid?
2-[2-methyl-4-[(E)-C-methyl-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 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-C-methyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 24759099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).