ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H21F2N3O3S — CID 71496218

IUPACethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3cccc(F)c3)N(c3cccc(F)c3)C2=O)c1C
InChIInChI=1S/C25H21F2N3O3S/c1-4-33-24(32)22-14(2)20(28-15(22)3)13-21-23(31)30(19-10-6-8-17(27)12-19)25(34-21)29-18-9-5-7-16(26)11-18/h5-13,28H,4H2,1-3H3/b21-13-,29-25-
InChIKeyUEVBIYHCXYFCCK-OGKQLAPOSA-N
MW481.52 g/mol
LogP5.90
Rot. Bonds5

About ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 71496218) has the molecular formula C25H21F2N3O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID71496218
Molecular FormulaC25H21F2N3O3S
Molecular Weight481.52 g/mol
Exact Mass481.13
IUPAC Nameethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3cccc(F)c3)N(c3cccc(F)c3)C2=O)c1C
InChIInChI=1S/C25H21F2N3O3S/c1-4-33-24(32)22-14(2)20(28-15(22)3)13-21-23(31)30(19-10-6-8-17(27)12-19)25(34-21)29-18-9-5-7-16(26)11-18/h5-13,28H,4H2,1-3H3/b21-13-,29-25-
InChIKeyUEVBIYHCXYFCCK-OGKQLAPOSA-N
XLogP5.90
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 71496218) is ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3cccc(F)c3)N(c3cccc(F)c3)C2=O)c1C.
What is the InChIKey of ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UEVBIYHCXYFCCK-OGKQLAPOSA-N. The full InChI is InChI=1S/C25H21F2N3O3S/c1-4-33-24(32)22-14(2)20(28-15(22)3)13-21-23(31)30(19-10-6-8-17(27)12-19)25(34-21)29-18-9-5-7-16(26)11-18/h5-13,28H,4H2,1-3H3/b21-13-,29-25-.
What are the key properties of ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-[3-(3-fluorophenyl)-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71496218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).