(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H19ClN2O2S — CID 126240594

IUPAC(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15-5-10-20(16(2)12-15)25-11-3-4-19(25)13-21-22(27)26(23(28)29-21)14-17-6-8-18(24)9-7-17/h3-13H,14H2,1-2H3/b21-13+
InChIKeyWKEAJNFLYZIDGG-FYJGNVAPSA-N
MW422.94 g/mol
LogP5.98
Rot. Bonds4

About (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126240594) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126240594
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15-5-10-20(16(2)12-15)25-11-3-4-19(25)13-21-22(27)26(23(28)29-21)14-17-6-8-18(24)9-7-17/h3-13H,14H2,1-2H3/b21-13+
InChIKeyWKEAJNFLYZIDGG-FYJGNVAPSA-N
XLogP5.98
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051513
(5Z)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6103588
(5Z)-3-[(4-methylphenyl)methyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21374628
3-[2-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 3398817
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126073478
methyl (2S)-2-[(5E)-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111057
(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50855865
2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2171142
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5E)-3-[(4-chlorophenyl)methyl]-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126246317
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
ethyl 2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288108

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126240594) is (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)c1.
What is the InChIKey of (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WKEAJNFLYZIDGG-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15-5-10-20(16(2)12-15)25-11-3-4-19(25)13-21-22(27)26(23(28)29-21)14-17-6-8-18(24)9-7-17/h3-13H,14H2,1-2H3/b21-13+.
What are the key properties of (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 422.94 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126240594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).