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

C23H19IN2O2S — CID 124583569

IUPAC(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c2C)ccc1I
InChIInChI=1S/C23H19IN2O2S/c1-14-11-19(9-10-20(14)24)25-15(2)12-17(16(25)3)13-21-22(27)26(23(28)29-21)18-7-5-4-6-8-18/h4-13H,1-3H3/b21-13+
InChIKeyCEZZJFVJVXDONS-FYJGNVAPSA-N
MW514.39 g/mol
LogP6.25
Rot. Bonds3

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

(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 124583569) has the molecular formula C23H19IN2O2S and a molecular weight of 514.39 g/mol. Its IUPAC name is (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID124583569
Molecular FormulaC23H19IN2O2S
Molecular Weight514.39 g/mol
Exact Mass514.02
IUPAC Name(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c2C)ccc1I
InChIInChI=1S/C23H19IN2O2S/c1-14-11-19(9-10-20(14)24)25-15(2)12-17(16(25)3)13-21-22(27)26(23(28)29-21)18-7-5-4-6-8-18/h4-13H,1-3H3/b21-13+
InChIKeyCEZZJFVJVXDONS-FYJGNVAPSA-N
XLogP6.25
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583518
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126614880
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224381
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344117
(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 126615076
methyl 4-[3-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2894364
(5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583546
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1209234
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 124583569) is (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is Cc1cc(-n2c(C)cc(/C=C3/SC(=O)N(c4ccccc4)C3=O)c2C)ccc1I.
What is the InChIKey of (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is CEZZJFVJVXDONS-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H19IN2O2S/c1-14-11-19(9-10-20(14)24)25-15(2)12-17(16(25)3)13-21-22(27)26(23(28)29-21)18-7-5-4-6-8-18/h4-13H,1-3H3/b21-13+.
What are the key properties of (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 514.39 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124583569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).