2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid

C20H17FN2O3S2 — CID 67752671

IUPAC2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCc1nc(-c2nc(C(=CF)c3ccccc3C(=COC)C(=O)O)cs2)cs1
InChIInChI=1S/C20H17FN2O3S2/c1-3-18-22-17(11-27-18)19-23-16(10-28-19)14(8-21)12-6-4-5-7-13(12)15(9-26-2)20(24)25/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyUXNJGPBEVKJHDW-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.26
Rot. Bonds7

About 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 67752671) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID67752671
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC Name2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCc1nc(-c2nc(C(=CF)c3ccccc3C(=COC)C(=O)O)cs2)cs1
InChIInChI=1S/C20H17FN2O3S2/c1-3-18-22-17(11-27-18)19-23-16(10-28-19)14(8-21)12-6-4-5-7-13(12)15(9-26-2)20(24)25/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyUXNJGPBEVKJHDW-UHFFFAOYSA-N
XLogP5.26
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid (CID 67752671) is 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid is CCc1nc(-c2nc(C(=CF)c3ccccc3C(=COC)C(=O)O)cs2)cs1.
What is the InChIKey of 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is UXNJGPBEVKJHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-3-18-22-17(11-27-18)19-23-16(10-28-19)14(8-21)12-6-4-5-7-13(12)15(9-26-2)20(24)25/h4-11H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 416.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67752671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).