4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate

C18H17FN2O5S — CID 7851483

IUPAC4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C18H17FN2O5S/c1-3-25-16(23)8-9-17(24)26-10-13-11-27-18(20-13)21(12(2)22)15-7-5-4-6-14(15)19/h4-9,11H,3,10H2,1-2H3/b9-8+
InChIKeyJJRWTWWDHGDGOC-CMDGGOBGSA-N
MW392.41 g/mol
LogP3.13
Rot. Bonds7

About 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851483) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851483
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C18H17FN2O5S/c1-3-25-16(23)8-9-17(24)26-10-13-11-27-18(20-13)21(12(2)22)15-7-5-4-6-14(15)19/h4-9,11H,3,10H2,1-2H3/b9-8+
InChIKeyJJRWTWWDHGDGOC-CMDGGOBGSA-N
XLogP3.13
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate (CID 7851483) is 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is JJRWTWWDHGDGOC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c1-3-25-16(23)8-9-17(24)26-10-13-11-27-18(20-13)21(12(2)22)15-7-5-4-6-14(15)19/h4-9,11H,3,10H2,1-2H3/b9-8+.
What are the key properties of 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 392.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).