(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C23H19ClN2O2S — CID 126113792

IUPAC(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H19ClN2O2S/c1-3-12-25-22(27)21(29-23(25)28)13-19-15(2)26(20-7-5-4-6-18(19)20)14-16-8-10-17(24)11-9-16/h3-11,13H,1,12,14H2,2H3/b21-13+
InChIKeyVTWAVHJOWPERGB-FYJGNVAPSA-N
MW422.94 g/mol
LogP5.87
Rot. Bonds5

About (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126113792) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126113792
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H19ClN2O2S/c1-3-12-25-22(27)21(29-23(25)28)13-19-15(2)26(20-7-5-4-6-18(19)20)14-16-8-10-17(24)11-9-16/h3-11,13H,1,12,14H2,2H3/b21-13+
InChIKeyVTWAVHJOWPERGB-FYJGNVAPSA-N
XLogP5.87
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1228990
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126030938
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126110996
(5Z)-3-[(4-methylphenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126059594
5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2917095
(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126142763
2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126195362
(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126249004
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 2715910
N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126251416
ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266867

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126113792) is (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is VTWAVHJOWPERGB-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-3-12-25-22(27)21(29-23(25)28)13-19-15(2)26(20-7-5-4-6-18(19)20)14-16-8-10-17(24)11-9-16/h3-11,13H,1,12,14H2,2H3/b21-13+.
What are the key properties of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 422.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126113792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).