ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate

C9H11N3O3S — CID 102356354

IUPACethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate
SMILESCCOC(=O)C(/N=N/c1nccs1)C(C)=O
InChIInChI=1S/C9H11N3O3S/c1-3-15-8(14)7(6(2)13)11-12-9-10-4-5-16-9/h4-5,7H,3H2,1-2H3/b12-11+
InChIKeySEMNTRFKLYTXBV-VAWYXSNFSA-N
MW241.27 g/mol
LogP1.75
Rot. Bonds5

About ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate

ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate (PubChem CID 102356354) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate
PubChem CID102356354
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Nameethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate
SMILESCCOC(=O)C(/N=N/c1nccs1)C(C)=O
InChIInChI=1S/C9H11N3O3S/c1-3-15-8(14)7(6(2)13)11-12-9-10-4-5-16-9/h4-5,7H,3H2,1-2H3/b12-11+
InChIKeySEMNTRFKLYTXBV-VAWYXSNFSA-N
XLogP1.75
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3-thiazol-2-yl)propanoate
CID 158867991
ethyl 3-hydroxy-3-phenyl-2-(1,3-thiazol-2-yldiazenyl)prop-2-enoate
CID 154031567
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
CID 87394285
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
CID 137229331
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623
ethyl 2-(cycloheptylamino)-2-(1,3-thiazol-2-yl)acetate
CID 113373043
ethyl N-amino-N-(1,3-thiazol-2-yl)carbamate
CID 175372903
ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate
CID 174640375
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate (CID 102356354) is ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate is CCOC(=O)C(/N=N/c1nccs1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate?
The InChIKey is SEMNTRFKLYTXBV-VAWYXSNFSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-3-15-8(14)7(6(2)13)11-12-9-10-4-5-16-9/h4-5,7H,3H2,1-2H3/b12-11+.
What are the key properties of ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate?
ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate has a molecular weight of 241.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(1,3-thiazol-2-yldiazenyl)butanoate is sourced from PubChem (CID 102356354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).