2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid

C25H23Cl2F3N2O4S — CID 74424434

About 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 74424434) has the molecular formula C25H23Cl2F3N2O4S and a molecular weight of 575.44 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 74424434
• Molecular Formula: C25H23Cl2F3N2O4S
• Molecular Weight: 575.44 g/mol
• Exact Mass: 574.07
• IUPAC Name: 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: CON=C(CCc1ccc(OC(C)(C)C(=O)O)c(Cl)c1Cl)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
• InChI: InChI=1S/C25H23Cl2F3N2O4S/c1-13-21(37-22(31-13)15-5-9-16(10-6-15)25(28,29)30)17(32-35-4)11-7-14-8-12-18(20(27)19(14)26)36-24(2,3)23(33)34/h5-6,8-10,12H,7,11H2,1-4H3,(H,33,34)
• InChIKey: XYSHZZIDSCOGBM-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 74424434) is 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid is CON=C(CCc1ccc(OC(C)(C)C(=O)O)c(Cl)c1Cl)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.

What is the InChIKey of 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is XYSHZZIDSCOGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N2O4S/c1-13-21(37-22(31-13)15-5-9-16(10-6-15)25(28,29)30)17(32-35-4)11-7-14-8-12-18(20(27)19(14)26)36-24(2,3)23(33)34/h5-6,8-10,12H,7,11H2,1-4H3,(H,33,34).

What are the key properties of 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid?

2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 575.44 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dichloro-4-[3-methoxyimino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 74424434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).