[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate

C21H17FN2O3S — CID 7852816

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)N(c1nc(COC(=O)/C=C/c2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C21H17FN2O3S/c1-15(25)24(19-10-6-5-9-18(19)22)21-23-17(14-28-21)13-27-20(26)12-11-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3/b12-11+
InChIKeyBXXWZCYDXSHPNZ-VAWYXSNFSA-N
MW396.44 g/mol
LogP4.72
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 7852816) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID7852816
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)N(c1nc(COC(=O)/C=C/c2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C21H17FN2O3S/c1-15(25)24(19-10-6-5-9-18(19)22)21-23-17(14-28-21)13-27-20(26)12-11-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3/b12-11+
InChIKeyBXXWZCYDXSHPNZ-VAWYXSNFSA-N
XLogP4.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate (CID 7852816) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate is CC(=O)N(c1nc(COC(=O)/C=C/c2ccccc2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is BXXWZCYDXSHPNZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-15(25)24(19-10-6-5-9-18(19)22)21-23-17(14-28-21)13-27-20(26)12-11-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3/b12-11+.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7852816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).