(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C21H15F3N2O5S — CID 23119444

IUPAC(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
SMILESCO/C(=C/c1c(F)cc(C(=O)Nc2nc(-c3cccc(OC)c3F)cs2)cc1F)C(=O)O
InChIInChI=1S/C21H15F3N2O5S/c1-30-16-5-3-4-11(18(16)24)15-9-32-21(25-15)26-19(27)10-6-13(22)12(14(23)7-10)8-17(31-2)20(28)29/h3-9H,1-2H3,(H,28,29)(H,25,26,27)/b17-8+
InChIKeyUYYPVWDRBIJVBF-CAOOACKPSA-N
MW464.42 g/mol
LogP4.56
Rot. Bonds7

About (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 23119444) has the molecular formula C21H15F3N2O5S and a molecular weight of 464.42 g/mol. Its IUPAC name is (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
PubChem CID23119444
Molecular FormulaC21H15F3N2O5S
Molecular Weight464.42 g/mol
Exact Mass464.07
IUPAC Name(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
SMILESCO/C(=C/c1c(F)cc(C(=O)Nc2nc(-c3cccc(OC)c3F)cs2)cc1F)C(=O)O
InChIInChI=1S/C21H15F3N2O5S/c1-30-16-5-3-4-11(18(16)24)15-9-32-21(25-15)26-19(27)10-6-13(22)12(14(23)7-10)8-17(31-2)20(28)29/h3-9H,1-2H3,(H,28,29)(H,25,26,27)/b17-8+
InChIKeyUYYPVWDRBIJVBF-CAOOACKPSA-N
XLogP4.56
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
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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Related Compounds

(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119457
3-[4-[[4-[3-(4-chlorobutoxy)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
CID 74018454
(E)-3-[4-[[4-[3-(2-cyclohexylethoxy)-2-methylphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
CID 23119319
3-[2,6-difluoro-4-[[4-[2-methoxy-3-[2-(3-methylbutoxy)ethyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 91544220
(Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
CID 87680676
(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 23119138
3-[4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
CID 74018354
(Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 87681707
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018343
(E)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(2-pyridin-3-ylethynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87684213
(E)-3-[4-[[4-[3-[2-(2-ethylbutoxy)ethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
CID 23119070
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 173137481

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 23119444) is (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is CO/C(=C/c1c(F)cc(C(=O)Nc2nc(-c3cccc(OC)c3F)cs2)cc1F)C(=O)O.
What is the InChIKey of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?
The InChIKey is UYYPVWDRBIJVBF-CAOOACKPSA-N. The full InChI is InChI=1S/C21H15F3N2O5S/c1-30-16-5-3-4-11(18(16)24)15-9-32-21(25-15)26-19(27)10-6-13(22)12(14(23)7-10)8-17(31-2)20(28)29/h3-9H,1-2H3,(H,28,29)(H,25,26,27)/b17-8+.
What are the key properties of (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?
(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 464.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 23119444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).