ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate

C18H18N2O3S — CID 71921096

IUPACethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)NC(=O)C#Cc2ccccc2)nc1C
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)16-12(2)20-17(24-16)13(3)19-15(21)11-10-14-8-6-5-7-9-14/h5-9,13H,4H2,1-3H3,(H,19,21)
InChIKeyOQQZXHKMGAXMKX-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate (PubChem CID 71921096) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
PubChem CID71921096
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)NC(=O)C#Cc2ccccc2)nc1C
InChIInChI=1S/C18H18N2O3S/c1-4-23-18(22)16-12(2)20-17(24-16)13(3)19-15(21)11-10-14-8-6-5-7-9-14/h5-9,13H,4H2,1-3H3,(H,19,21)
InChIKeyOQQZXHKMGAXMKX-UHFFFAOYSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate (CID 71921096) is ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)NC(=O)C#Cc2ccccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is OQQZXHKMGAXMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-23-18(22)16-12(2)20-17(24-16)13(3)19-15(21)11-10-14-8-6-5-7-9-14/h5-9,13H,4H2,1-3H3,(H,19,21).
What are the key properties of ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71921096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).