methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate

C22H18F3NO3S — CID 21300987

IUPACmethyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2sc(-c3cccc(C(F)(F)F)c3)nc2C)cc1
InChIInChI=1S/C22H18F3NO3S/c1-14-19(13-29-18-9-6-15(7-10-18)8-11-20(27)28-2)30-21(26-14)16-4-3-5-17(12-16)22(23,24)25/h3-12H,13H2,1-2H3/b11-8+
InChIKeyKHRYXHYOGPSENT-DHZHZOJOSA-N
MW433.45 g/mol
LogP5.90
Rot. Bonds6

About methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate (PubChem CID 21300987) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
PubChem CID21300987
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Namemethyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2sc(-c3cccc(C(F)(F)F)c3)nc2C)cc1
InChIInChI=1S/C22H18F3NO3S/c1-14-19(13-29-18-9-6-15(7-10-18)8-11-20(27)28-2)30-21(26-14)16-4-3-5-17(12-16)22(23,24)25/h3-12H,13H2,1-2H3/b11-8+
InChIKeyKHRYXHYOGPSENT-DHZHZOJOSA-N
XLogP5.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate (CID 21300987) is methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2sc(-c3cccc(C(F)(F)F)c3)nc2C)cc1.
What is the InChIKey of methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
The InChIKey is KHRYXHYOGPSENT-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-14-19(13-29-18-9-6-15(7-10-18)8-11-20(27)28-2)30-21(26-14)16-4-3-5-17(12-16)22(23,24)25/h3-12H,13H2,1-2H3/b11-8+.
What are the key properties of methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate has a molecular weight of 433.45 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 21300987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).