ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H15FN2O3S — CID 896898

IUPACethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)nc1C
InChIInChI=1S/C16H15FN2O3S/c1-3-22-15(21)14-10(2)18-16(23-14)19-13(20)9-6-11-4-7-12(17)8-5-11/h4-9H,3H2,1-2H3,(H,18,19,20)/b9-6+
InChIKeyDLYFIJRJVBGQBM-RMKNXTFCSA-N
MW334.37 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 896898) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID896898
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Nameethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)nc1C
InChIInChI=1S/C16H15FN2O3S/c1-3-22-15(21)14-10(2)18-16(23-14)19-13(20)9-6-11-4-7-12(17)8-5-11/h4-9H,3H2,1-2H3,(H,18,19,20)/b9-6+
InChIKeyDLYFIJRJVBGQBM-RMKNXTFCSA-N
XLogP3.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
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 ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 896898) is ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)nc1C.
What is the InChIKey of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DLYFIJRJVBGQBM-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-3-22-15(21)14-10(2)18-16(23-14)19-13(20)9-6-11-4-7-12(17)8-5-11/h4-9H,3H2,1-2H3,(H,18,19,20)/b9-6+.
What are the key properties of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 896898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).