ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate

C21H20N2O5S2 — CID 6124923

IUPACethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=C2/S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C
InChIInChI=1S/C21H20N2O5S2/c1-5-28-20(26)17-12(2)13(3)29-18(17)22-21-23(14-9-7-6-8-10-14)19(25)15(30-21)11-16(24)27-4/h6-11H,5H2,1-4H3/b15-11+,22-21+
InChIKeyUIUSDHBQLXMDJR-RIVKFTTDSA-N
MW444.53 g/mol
LogP4.37
Rot. Bonds5

About ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 6124923) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID6124923
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Nameethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=C2/S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C
InChIInChI=1S/C21H20N2O5S2/c1-5-28-20(26)17-12(2)13(3)29-18(17)22-21-23(14-9-7-6-8-10-14)19(25)15(30-21)11-16(24)27-4/h6-11H,5H2,1-4H3/b15-11+,22-21+
InChIKeyUIUSDHBQLXMDJR-RIVKFTTDSA-N
XLogP4.37
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate (CID 6124923) is ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(/N=C2/S/C(=C/C(=O)OC)C(=O)N2c2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is UIUSDHBQLXMDJR-RIVKFTTDSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-5-28-20(26)17-12(2)13(3)29-18(17)22-21-23(14-9-7-6-8-10-14)19(25)15(30-21)11-16(24)27-4/h6-11H,5H2,1-4H3/b15-11+,22-21+.
What are the key properties of ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 6124923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).