ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

C13H12N2O5S — CID 13177584

IUPACethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C13H12N2O5S/c1-2-20-12(19)11(18)15-13-14-8(6-21-13)7-3-4-9(16)10(17)5-7/h3-6,16-17H,2H2,1H3,(H,14,15,18)
InChIKeyCELDFZDWARLCAF-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.72
Rot. Bonds3

About ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 13177584) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID13177584
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Nameethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C13H12N2O5S/c1-2-20-12(19)11(18)15-13-14-8(6-21-13)7-3-4-9(16)10(17)5-7/h3-6,16-17H,2H2,1H3,(H,14,15,18)
InChIKeyCELDFZDWARLCAF-UHFFFAOYSA-N
XLogP1.72
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 13177584) is ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is CELDFZDWARLCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-2-20-12(19)11(18)15-13-14-8(6-21-13)7-3-4-9(16)10(17)5-7/h3-6,16-17H,2H2,1H3,(H,14,15,18).
What are the key properties of ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 308.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 13177584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).