ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate

C23H20F3NO3S — CID 20775659

IUPACethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C23H20F3NO3S/c1-2-29-21(28)13-18(22-27-20(15-31-22)23(24,25)26)12-16-8-10-19(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,13,15H,2,12,14H2,1H3/b18-13-
InChIKeyDDPULHMZUVKVPK-AQTBWJFISA-N
MW447.48 g/mol
LogP5.93
Rot. Bonds8

About ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate

ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate (PubChem CID 20775659) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate
PubChem CID20775659
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Nameethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C23H20F3NO3S/c1-2-29-21(28)13-18(22-27-20(15-31-22)23(24,25)26)12-16-8-10-19(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,13,15H,2,12,14H2,1H3/b18-13-
InChIKeyDDPULHMZUVKVPK-AQTBWJFISA-N
XLogP5.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.93
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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Related Compounds

4-(3,4-Difluorophenyl)-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
CID 2742375
3-(4-methylthiazol-2-yl)-7-((perfluorophenyl)methoxy)-2H-chromen-2-one
CID 1584773
3-{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9823501
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enoate
CID 10046226
(E)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
CID 22728016
2,2-Dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
(E)-3-(4-((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methoxy)phenyl)acrylic acid
CID 166629735
(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoic acid
CID 17946742
methyl (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
CID 21300987
3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 746758
3-(4-methylthiazol-2-yl)-2H-chromen-2-one
CID 780517
4-[4-(Difluoromethoxy)phenyl]-2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole
CID 2742564

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate (CID 20775659) is ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate is CCOC(=O)/C=C(/Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate?
The InChIKey is DDPULHMZUVKVPK-AQTBWJFISA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-2-29-21(28)13-18(22-27-20(15-31-22)23(24,25)26)12-16-8-10-19(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,13,15H,2,12,14H2,1H3/b18-13-.
What are the key properties of ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate?
ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate has a molecular weight of 447.48 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoate is sourced from PubChem (CID 20775659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).