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

C15H14N2O5S — CID 13177590

IUPACethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc(NC(=O)C(=O)OC)n2)cc1
InChIInChI=1S/C15H14N2O5S/c1-3-22-13(19)10-6-4-9(5-7-10)11-8-23-15(16-11)17-12(18)14(20)21-2/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyNBZIIDBCRPQELS-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 13177590) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
PubChem CID13177590
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Nameethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc(NC(=O)C(=O)OC)n2)cc1
InChIInChI=1S/C15H14N2O5S/c1-3-22-13(19)10-6-4-9(5-7-10)11-8-23-15(16-11)17-12(18)14(20)21-2/h4-8H,3H2,1-2H3,(H,16,17,18)
InChIKeyNBZIIDBCRPQELS-UHFFFAOYSA-N
XLogP2.10
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate (CID 13177590) is ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2csc(NC(=O)C(=O)OC)n2)cc1.
What is the InChIKey of ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is NBZIIDBCRPQELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-3-22-13(19)10-6-4-9(5-7-10)11-8-23-15(16-11)17-12(18)14(20)21-2/h4-8H,3H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 334.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 13177590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).