methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate

C23H25F3N2O6S — CID 70440233

About methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate

methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate (PubChem CID 70440233) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate
• PubChem CID: 70440233
• Molecular Formula: C23H25F3N2O6S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.14
• IUPAC Name: methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate
• SMILES: COC(=O)C=C(C)c1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC2OC(=O)OC)cc1
• InChI: InChI=1S/C23H25F3N2O6S/c1-13(9-19(29)31-3)16-7-5-15(6-8-16)10-14(2)28-11-18(33-21(28)34-22(30)32-4)17-12-35-20(27-17)23(24,25)26/h5-9,12,14,18,21H,10-11H2,1-4H3
• InChIKey: SUUKDOVPYQSWEU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 87.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate?

The IUPAC name of methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate (CID 70440233) is methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate.

What is the SMILES notation for methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate?

The canonical SMILES for methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate is COC(=O)C=C(C)c1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC2OC(=O)OC)cc1.

What is the InChIKey of methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate?

The InChIKey is SUUKDOVPYQSWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O6S/c1-13(9-19(29)31-3)16-7-5-15(6-8-16)10-14(2)28-11-18(33-21(28)34-22(30)32-4)17-12-35-20(27-17)23(24,25)26/h5-9,12,14,18,21H,10-11H2,1-4H3.

What are the key properties of methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate?

methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate has a molecular weight of 514.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[2-methoxycarbonyloxy-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate is sourced from PubChem (CID 70440233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).