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

C18H18F3NO4S — CID 85340354

IUPACmethyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCc1sc(C(F)(F)F)nc1OCc1ccccc1C(=COC)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
InChIKeyHOVNXCIVMWBRGG-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.46
Rot. Bonds7

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

methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 85340354) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID85340354
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Namemethyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCc1sc(C(F)(F)F)nc1OCc1ccccc1C(=COC)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
InChIKeyHOVNXCIVMWBRGG-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 10194309
methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 163805869
methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326914
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
CID 67559351
methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 149472338
methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655074
methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326988
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 85340354) is methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCc1sc(C(F)(F)F)nc1OCc1ccccc1C(=COC)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is HOVNXCIVMWBRGG-UHFFFAOYSA-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.
What are the key properties of methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 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 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 85340354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).