(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C25H20Cl2F4N2O4S — CID 23119164

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCC(F)(F)F)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C25H20Cl2F4N2O4S/c1-13(23(35)36)8-17-18(26)9-15(10-19(17)27)22(34)33-24-32-20(11-38-24)16-6-2-4-14(21(16)28)5-3-7-37-12-25(29,30)31/h2,4,6,8-11H,3,5,7,12H2,1H3,(H,35,36)(H,32,33,34)/b13-8+
InChIKeyAYQHYUXTISZAMT-MDWZMJQESA-N
MW591.41 g/mol
LogP7.51
Rot. Bonds10

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119164) has the molecular formula C25H20Cl2F4N2O4S and a molecular weight of 591.41 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119164
Molecular FormulaC25H20Cl2F4N2O4S
Molecular Weight591.41 g/mol
Exact Mass590.05
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCC(F)(F)F)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C25H20Cl2F4N2O4S/c1-13(23(35)36)8-17-18(26)9-15(10-19(17)27)22(34)33-24-32-20(11-38-24)16-6-2-4-14(21(16)28)5-3-7-37-12-25(29,30)31/h2,4,6,8-11H,3,5,7,12H2,1H3,(H,35,36)(H,32,33,34)/b13-8+
InChIKeyAYQHYUXTISZAMT-MDWZMJQESA-N
XLogP7.51
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.41
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119164) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCC(F)(F)F)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is AYQHYUXTISZAMT-MDWZMJQESA-N. The full InChI is InChI=1S/C25H20Cl2F4N2O4S/c1-13(23(35)36)8-17-18(26)9-15(10-19(17)27)22(34)33-24-32-20(11-38-24)16-6-2-4-14(21(16)28)5-3-7-37-12-25(29,30)31/h2,4,6,8-11H,3,5,7,12H2,1H3,(H,35,36)(H,32,33,34)/b13-8+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 591.41 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).