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

C21H16F3NO3S — CID 22496018

IUPAC(Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid
SMILESO=C(O)/C=C(/Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H16F3NO3S/c22-21(23,24)18-13-29-20(25-18)16(11-19(26)27)10-14-6-8-17(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H,26,27)/b16-11-
InChIKeyGPJNMJXMOPFYDW-WJDWOHSUSA-N
MW419.42 g/mol
LogP5.45
Rot. Bonds7

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

(Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid (PubChem CID 22496018) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid
PubChem CID22496018
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name(Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid
SMILESO=C(O)/C=C(/Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H16F3NO3S/c22-21(23,24)18-13-29-20(25-18)16(11-19(26)27)10-14-6-8-17(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H,26,27)/b16-11-
InChIKeyGPJNMJXMOPFYDW-WJDWOHSUSA-N
XLogP5.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid (CID 22496018) is (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid is O=C(O)/C=C(/Cc1ccc(OCc2ccccc2)cc1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid?
The InChIKey is GPJNMJXMOPFYDW-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c22-21(23,24)18-13-29-20(25-18)16(11-19(26)27)10-14-6-8-17(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H,26,27)/b16-11-.
What are the key properties of (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid?
(Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid has a molecular weight of 419.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-phenylmethoxyphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-2-enoic acid is sourced from PubChem (CID 22496018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).