(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C24H22N2O2S — CID 126614880

IUPAC(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c2C)c(C)c1
InChIInChI=1S/C24H22N2O2S/c1-15-10-11-21(16(2)12-15)25-17(3)13-19(18(25)4)14-22-23(27)26(24(28)29-22)20-8-6-5-7-9-20/h5-14H,1-4H3/b22-14+
InChIKeySBOSFCTWIKSALF-HYARGMPZSA-N
MW402.52 g/mol
LogP5.95
Rot. Bonds3

About (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126614880) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID126614880
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c2C)c(C)c1
InChIInChI=1S/C24H22N2O2S/c1-15-10-11-21(16(2)12-15)25-17(3)13-19(18(25)4)14-22-23(27)26(24(28)29-22)20-8-6-5-7-9-20/h5-14H,1-4H3/b22-14+
InChIKeySBOSFCTWIKSALF-HYARGMPZSA-N
XLogP5.95
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126614880) is (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is Cc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c2C)c(C)c1.
What is the InChIKey of (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is SBOSFCTWIKSALF-HYARGMPZSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-15-10-11-21(16(2)12-15)25-17(3)13-19(18(25)4)14-22-23(27)26(24(28)29-22)20-8-6-5-7-9-20/h5-14H,1-4H3/b22-14+.
What are the key properties of (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126614880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).