(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

C26H27F3N2O5S — CID 122576436

About (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 122576436) has the molecular formula C26H27F3N2O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
• PubChem CID: 122576436
• Molecular Formula: C26H27F3N2O5S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.16
• IUPAC Name: (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)cc2)[C@@H]1OC
• InChI: InChI=1S/C26H27F3N2O5S/c1-15-21(32-2)22(33-3)23(34-4)25(35-15)36-30-13-16-5-7-17(8-6-16)20-14-37-24(31-20)18-9-11-19(12-10-18)26(27,28)29/h5-15,21-23,25H,1-4H3/b30-13+/t15-,21-,22+,23+,25-/m0/s1
• InChIKey: AITNVIDLQPLGPQ-SITJYBEUSA-N
• XLogP: 5.64
• TPSA: 71.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The IUPAC name of (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 122576436) is (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

What is the SMILES notation for (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The canonical SMILES for (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)cc2)[C@@H]1OC.

What is the InChIKey of (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

The InChIKey is AITNVIDLQPLGPQ-SITJYBEUSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-15-21(32-2)22(33-3)23(34-4)25(35-15)36-30-13-16-5-7-17(8-6-16)20-14-37-24(31-20)18-9-11-19(12-10-18)26(27,28)29/h5-15,21-23,25H,1-4H3/b30-13+/t15-,21-,22+,23+,25-/m0/s1.

What are the key properties of (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?

(E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 536.57 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 122576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).