(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one

C23H21IN2O2S — CID 126615076

IUPAC(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCc1cc(-n2c(C)cc(/C=C3/SC(O)N(c4ccccc4)C3=O)c2C)ccc1I
InChIInChI=1S/C23H21IN2O2S/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/h4-13,23,28H,1-3H3/b21-13+
InChIKeyLEEYMKRFFLUFIJ-FYJGNVAPSA-N
MW516.40 g/mol
LogP5.40
Rot. Bonds3

About (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one

(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 126615076) has the molecular formula C23H21IN2O2S and a molecular weight of 516.40 g/mol. Its IUPAC name is (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID126615076
Molecular FormulaC23H21IN2O2S
Molecular Weight516.40 g/mol
Exact Mass516.04
IUPAC Name(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCc1cc(-n2c(C)cc(/C=C3/SC(O)N(c4ccccc4)C3=O)c2C)ccc1I
InChIInChI=1S/C23H21IN2O2S/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/h4-13,23,28H,1-3H3/b21-13+
InChIKeyLEEYMKRFFLUFIJ-FYJGNVAPSA-N
XLogP5.40
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583569
1-(3,5-dimethylphenyl)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121454
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017335
(5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871780
(5Z)-2-(4-bromophenyl)imino-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137107619
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318199
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028619
methyl 2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642565
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487
4-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5095298
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537

Frequently Asked Questions

What is the IUPAC name of (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 126615076) is (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is Cc1cc(-n2c(C)cc(/C=C3/SC(O)N(c4ccccc4)C3=O)c2C)ccc1I.
What is the InChIKey of (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is LEEYMKRFFLUFIJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H21IN2O2S/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/h4-13,23,28H,1-3H3/b21-13+.
What are the key properties of (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
(5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 516.40 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-hydroxy-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126615076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).