2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid

C31H29F3N2O4S — CID 91255452

IUPAC2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(=Cc2ccccc2)NOCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIInChI=1S/C31H29F3N2O4S/c1-4-26(30(37)38)40-27-15-12-23(16-19(27)2)25(17-21-8-6-5-7-9-21)36-39-18-28-20(3)35-29(41-28)22-10-13-24(14-11-22)31(32,33)34/h5-17,26,36H,4,18H2,1-3H3,(H,37,38)
InChIKeyULSRZTLJQIZFCL-UHFFFAOYSA-N
MW582.64 g/mol
LogP7.91
Rot. Bonds11

About 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid

2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid (PubChem CID 91255452) has the molecular formula C31H29F3N2O4S and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid
PubChem CID91255452
Molecular FormulaC31H29F3N2O4S
Molecular Weight582.64 g/mol
Exact Mass582.18
IUPAC Name2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(=Cc2ccccc2)NOCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIInChI=1S/C31H29F3N2O4S/c1-4-26(30(37)38)40-27-15-12-23(16-19(27)2)25(17-21-8-6-5-7-9-21)36-39-18-28-20(3)35-29(41-28)22-10-13-24(14-11-22)31(32,33)34/h5-17,26,36H,4,18H2,1-3H3,(H,37,38)
InChIKeyULSRZTLJQIZFCL-UHFFFAOYSA-N
XLogP7.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid
CID 91084605
2-[4-[1-(2-carbazol-9-ylethoxyamino)-2-phenylethenyl]-2-methylphenoxy]butanoic acid
CID 91588639
2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
CID 10152577
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid (CID 91255452) is 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid is CCC(Oc1ccc(C(=Cc2ccccc2)NOCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid?
The InChIKey is ULSRZTLJQIZFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O4S/c1-4-26(30(37)38)40-27-15-12-23(16-19(27)2)25(17-21-8-6-5-7-9-21)36-39-18-28-20(3)35-29(41-28)22-10-13-24(14-11-22)31(32,33)34/h5-17,26,36H,4,18H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid?
2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid has a molecular weight of 582.64 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]-2-phenylethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 91255452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).