2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid

C28H29F3N2O4S — CID 91084605

About 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid

2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid (PubChem CID 91084605) has the molecular formula C28H29F3N2O4S and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid
• PubChem CID: 91084605
• Molecular Formula: C28H29F3N2O4S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(C(NOCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)=C2CCCCC2)ccc1OCC(=O)O
• InChI: InChI=1S/C28H29F3N2O4S/c1-17-14-21(10-13-23(17)36-16-25(34)35)26(19-6-4-3-5-7-19)33-37-15-24-18(2)32-27(38-24)20-8-11-22(12-9-20)28(29,30)31/h8-14,33H,3-7,15-16H2,1-2H3,(H,34,35)
• InChIKey: UBEMSHRXAZSZRP-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid (CID 91084605) is 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid is Cc1cc(C(NOCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)=C2CCCCC2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid?

The InChIKey is UBEMSHRXAZSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4S/c1-17-14-21(10-13-23(17)36-16-25(34)35)26(19-6-4-3-5-7-19)33-37-15-24-18(2)32-27(38-24)20-8-11-22(12-9-20)28(29,30)31/h8-14,33H,3-7,15-16H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid?

2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid has a molecular weight of 546.61 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[cyclohexylidene-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxyamino]methyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 91084605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).