(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H12F3NO2S — CID 67587170

IUPAC(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(Sc2ccncc2)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H12F3NO2S/c1-10(15(21)22)8-11-2-3-14(13(9-11)16(17,18)19)23-12-4-6-20-7-5-12/h2-9H,1H3,(H,21,22)/b10-8+
InChIKeyKZDXCCDDHPMSAB-CSKARUKUSA-N
MW339.34 g/mol
LogP4.74
Rot. Bonds4

About (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 67587170) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID67587170
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(Sc2ccncc2)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H12F3NO2S/c1-10(15(21)22)8-11-2-3-14(13(9-11)16(17,18)19)23-12-4-6-20-7-5-12/h2-9H,1H3,(H,21,22)/b10-8+
InChIKeyKZDXCCDDHPMSAB-CSKARUKUSA-N
XLogP4.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 67587170) is (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid is C/C(=C\c1ccc(Sc2ccncc2)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is KZDXCCDDHPMSAB-CSKARUKUSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-10(15(21)22)8-11-2-3-14(13(9-11)16(17,18)19)23-12-4-6-20-7-5-12/h2-9H,1H3,(H,21,22)/b10-8+.
What are the key properties of (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 339.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67587170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).