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

C16H16N2O5S — CID 13177566

IUPACethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc(C(=O)OCC)cc2)cs1
InChIInChI=1S/C16H16N2O5S/c1-3-22-14(20)11-7-5-10(6-8-11)12-9-24-16(17-12)18-13(19)15(21)23-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyNAGCCYAAMWUCRD-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.49
Rot. Bonds5

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

ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 13177566) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
PubChem CID13177566
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc(C(=O)OCC)cc2)cs1
InChIInChI=1S/C16H16N2O5S/c1-3-22-14(20)11-7-5-10(6-8-11)12-9-24-16(17-12)18-13(19)15(21)23-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyNAGCCYAAMWUCRD-UHFFFAOYSA-N
XLogP2.49
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.49
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-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate (CID 13177566) is ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate is CCOC(=O)C(=O)Nc1nc(-c2ccc(C(=O)OCC)cc2)cs1.
What is the InChIKey of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is NAGCCYAAMWUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-3-22-14(20)11-7-5-10(6-8-11)12-9-24-16(17-12)18-13(19)15(21)23-4-2/h5-9H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate?
ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 348.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 13177566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).