ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate

C13H15N3O3S2 — CID 2999955

IUPACethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)C(C#N)=C(C)N)n1
InChIInChI=1S/C13H15N3O3S2/c1-3-19-12(18)4-9-6-20-13(16-9)21-7-11(17)10(5-14)8(2)15/h6H,3-4,7,15H2,1-2H3
InChIKeyXLSHDOOLEWSFPJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.67
Rot. Bonds7

About ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 2999955) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID2999955
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Nameethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)C(C#N)=C(C)N)n1
InChIInChI=1S/C13H15N3O3S2/c1-3-19-12(18)4-9-6-20-13(16-9)21-7-11(17)10(5-14)8(2)15/h6H,3-4,7,15H2,1-2H3
InChIKeyXLSHDOOLEWSFPJ-UHFFFAOYSA-N
XLogP1.67
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581482
ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 24570943
ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581459
ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
ethyl 2-[2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8014346
ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606289
ethyl 2-[2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2106715
ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4817386
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 24680091
ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate (CID 2999955) is ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)C(C#N)=C(C)N)n1.
What is the InChIKey of ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is XLSHDOOLEWSFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-3-19-12(18)4-9-6-20-13(16-9)21-7-11(17)10(5-14)8(2)15/h6H,3-4,7,15H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 325.42 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2999955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).