ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate

C16H16N2O4S — CID 135611061

IUPACethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(SC1=N/C(=C\c2ccccc2)C(=O)N1)C(C)=O
InChIInChI=1S/C16H16N2O4S/c1-3-22-15(21)13(10(2)19)23-16-17-12(14(20)18-16)9-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,17,18,20)/b12-9-
InChIKeyIXNSRKRLKJICBK-XFXZXTDPSA-N
MW332.38 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate

ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 135611061) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID135611061
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(SC1=N/C(=C\c2ccccc2)C(=O)N1)C(C)=O
InChIInChI=1S/C16H16N2O4S/c1-3-22-15(21)13(10(2)19)23-16-17-12(14(20)18-16)9-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,17,18,20)/b12-9-
InChIKeyIXNSRKRLKJICBK-XFXZXTDPSA-N
XLogP1.77
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate (CID 135611061) is ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)C(SC1=N/C(=C\c2ccccc2)C(=O)N1)C(C)=O.
What is the InChIKey of ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is IXNSRKRLKJICBK-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-22-15(21)13(10(2)19)23-16-17-12(14(20)18-16)9-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,17,18,20)/b12-9-.
What are the key properties of ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 332.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4Z)-4-benzylidene-5-oxo-1H-imidazol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 135611061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).