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

C22H25F3N2O3S — CID 70439268

IUPACmethyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate
SMILESCOC(=O)C=C(C)c1ccc(CCCN2CC(c3csc(C(F)(F)F)n3)OC2C)cc1
InChIInChI=1S/C22H25F3N2O3S/c1-14(11-20(28)29-3)17-8-6-16(7-9-17)5-4-10-27-12-19(30-15(27)2)18-13-31-21(26-18)22(23,24)25/h6-9,11,13,15,19H,4-5,10,12H2,1-3H3
InChIKeyHZSNDDODNQQCRH-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.09
Rot. Bonds7

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

methyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate (PubChem CID 70439268) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate
PubChem CID70439268
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Namemethyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate
SMILESCOC(=O)C=C(C)c1ccc(CCCN2CC(c3csc(C(F)(F)F)n3)OC2C)cc1
InChIInChI=1S/C22H25F3N2O3S/c1-14(11-20(28)29-3)17-8-6-16(7-9-17)5-4-10-27-12-19(30-15(27)2)18-13-31-21(26-18)22(23,24)25/h6-9,11,13,15,19H,4-5,10,12H2,1-3H3
InChIKeyHZSNDDODNQQCRH-UHFFFAOYSA-N
XLogP5.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[2-methyl-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-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate (CID 70439268) is methyl 3-[4-[3-[2-methyl-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-[3-[2-methyl-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-[3-[2-methyl-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(CCCN2CC(c3csc(C(F)(F)F)n3)OC2C)cc1.
What is the InChIKey of methyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate?
The InChIKey is HZSNDDODNQQCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-14(11-20(28)29-3)17-8-6-16(7-9-17)5-4-10-27-12-19(30-15(27)2)18-13-31-21(26-18)22(23,24)25/h6-9,11,13,15,19H,4-5,10,12H2,1-3H3.
What are the key properties of methyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate?
methyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate has a molecular weight of 454.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenyl]but-2-enoate is sourced from PubChem (CID 70439268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).