ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C16H16N2O5S — CID 2992172

IUPACethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C
InChIInChI=1S/C16H16N2O5S/c1-4-22-15(21)13-9(2)17-16(24-13)18-14(20)11-5-7-12(8-6-11)23-10(3)19/h5-8H,4H2,1-3H3,(H,17,18,20)
InChIKeyJKMRBUYXTDCEQD-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.81
Rot. Bonds5

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

ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2992172) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2992172
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C
InChIInChI=1S/C16H16N2O5S/c1-4-22-15(21)13-9(2)17-16(24-13)18-14(20)11-5-7-12(8-6-11)23-10(3)19/h5-8H,4H2,1-3H3,(H,17,18,20)
InChIKeyJKMRBUYXTDCEQD-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2992172) is ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C.
What is the InChIKey of ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JKMRBUYXTDCEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-4-22-15(21)13-9(2)17-16(24-13)18-14(20)11-5-7-12(8-6-11)23-10(3)19/h5-8H,4H2,1-3H3,(H,17,18,20).
What are the key properties of ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-acetyloxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2992172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).