ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate

C12H12N2O3S — CID 135466633

IUPACethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/NC(=O)CS2)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)13-12-14-10(15)7-18-12/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyMRDXMESGLAWUKW-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.71
Rot. Bonds3

About ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate

ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate (PubChem CID 135466633) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
PubChem CID135466633
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2/NC(=O)CS2)cc1
InChIInChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)13-12-14-10(15)7-18-12/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyMRDXMESGLAWUKW-UHFFFAOYSA-N
XLogP1.71
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The IUPAC name of ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate (CID 135466633) is ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate is CCOC(=O)c1ccc(/N=C2/NC(=O)CS2)cc1.
What is the InChIKey of ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
The InChIKey is MRDXMESGLAWUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-17-11(16)8-3-5-9(6-4-8)13-12-14-10(15)7-18-12/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate?
ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate is sourced from PubChem (CID 135466633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).