methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C18H18F3NO4S — CID 10194309

IUPACmethyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCc1sc(C(F)(F)F)nc1OCc1ccccc1/C(=C\OC)C(=O)OC
InChIInChI=1S/C18H18F3NO4S/c1-4-14-15(22-17(27-14)18(19,20)21)26-9-11-7-5-6-8-12(11)13(10-24-2)16(23)25-3/h5-8,10H,4,9H2,1-3H3/b13-10+
InChIKeyHOVNXCIVMWBRGG-JLHYYAGUSA-N
MW401.41 g/mol
LogP4.46
Rot. Bonds7

About methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 10194309) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID10194309
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Namemethyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCc1sc(C(F)(F)F)nc1OCc1ccccc1/C(=C\OC)C(=O)OC
InChIInChI=1S/C18H18F3NO4S/c1-4-14-15(22-17(27-14)18(19,20)21)26-9-11-7-5-6-8-12(11)13(10-24-2)16(23)25-3/h5-8,10H,4,9H2,1-3H3/b13-10+
InChIKeyHOVNXCIVMWBRGG-JLHYYAGUSA-N
XLogP4.46
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 10194309) is methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCc1sc(C(F)(F)F)nc1OCc1ccccc1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is HOVNXCIVMWBRGG-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-4-14-15(22-17(27-14)18(19,20)21)26-9-11-7-5-6-8-12(11)13(10-24-2)16(23)25-3/h5-8,10H,4,9H2,1-3H3/b13-10+.
What are the key properties of methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 401.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 10194309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).