benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate

C15H14N2O3S — CID 76841554

IUPACbenzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
SMILESCCN1C(=O)CSC1=C(C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-2-17-13(18)10-21-14(17)12(8-16)15(19)20-9-11-6-4-3-5-7-11/h3-7H,2,9-10H2,1H3
InChIKeyMEMUIYWREALBTC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.06
Rot. Bonds4

About benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate

benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate (PubChem CID 76841554) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate.

Molecular Properties

Compound Namebenzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
PubChem CID76841554
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namebenzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate
SMILESCCN1C(=O)CSC1=C(C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-2-17-13(18)10-21-14(17)12(8-16)15(19)20-9-11-6-4-3-5-7-11/h3-7H,2,9-10H2,1H3
InChIKeyMEMUIYWREALBTC-UHFFFAOYSA-N
XLogP2.06
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate?
The IUPAC name of benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate (CID 76841554) is benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate.
What is the SMILES notation for benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate?
The canonical SMILES for benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate is CCN1C(=O)CSC1=C(C#N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate?
The InChIKey is MEMUIYWREALBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-17-13(18)10-21-14(17)12(8-16)15(19)20-9-11-6-4-3-5-7-11/h3-7H,2,9-10H2,1H3.
What are the key properties of benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate?
benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate has a molecular weight of 302.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)acetate is sourced from PubChem (CID 76841554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).