ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate

C18H20N2O5S — CID 13177591

IUPACethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCCCOC(=O)C(=O)Nc1nc(-c2ccc(C(=O)OCC)cc2)cs1
InChIInChI=1S/C18H20N2O5S/c1-3-5-10-25-17(23)15(21)20-18-19-14(11-26-18)12-6-8-13(9-7-12)16(22)24-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyOZNHLVBIFJQYBG-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.27
Rot. Bonds7

About ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate

ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 13177591) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
PubChem CID13177591
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nameethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCCCOC(=O)C(=O)Nc1nc(-c2ccc(C(=O)OCC)cc2)cs1
InChIInChI=1S/C18H20N2O5S/c1-3-5-10-25-17(23)15(21)20-18-19-14(11-26-18)12-6-8-13(9-7-12)16(22)24-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyOZNHLVBIFJQYBG-UHFFFAOYSA-N
XLogP3.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate (CID 13177591) is ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate is CCCCOC(=O)C(=O)Nc1nc(-c2ccc(C(=O)OCC)cc2)cs1.
What is the InChIKey of ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is OZNHLVBIFJQYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-3-5-10-25-17(23)15(21)20-18-19-14(11-26-18)12-6-8-13(9-7-12)16(22)24-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 376.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-butoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 13177591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).