2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid

C16H11F4NO3S — CID 67753056

IUPAC2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1C=C(F)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H11F4NO3S/c1-24-7-11(15(22)23)10-5-3-2-4-9(10)6-12(17)14-21-13(8-25-14)16(18,19)20/h2-8H,1H3,(H,22,23)
InChIKeyIYAQUPIYHHUABP-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 67753056) has the molecular formula C16H11F4NO3S and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID67753056
Molecular FormulaC16H11F4NO3S
Molecular Weight373.33 g/mol
Exact Mass373.04
IUPAC Name2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1C=C(F)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H11F4NO3S/c1-24-7-11(15(22)23)10-5-3-2-4-9(10)6-12(17)14-21-13(8-25-14)16(18,19)20/h2-8H,1H3,(H,22,23)
InChIKeyIYAQUPIYHHUABP-UHFFFAOYSA-N
XLogP4.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid (CID 67753056) is 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1C=C(F)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is IYAQUPIYHHUABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO3S/c1-24-7-11(15(22)23)10-5-3-2-4-9(10)6-12(17)14-21-13(8-25-14)16(18,19)20/h2-8H,1H3,(H,22,23).
What are the key properties of 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 373.33 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67753056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).