5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C22H18N2O2S — CID 2917095

IUPAC5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESC=CCn1c(C)c(C=C2SC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C22H18N2O2S/c1-3-13-23-15(2)18(17-11-7-8-12-19(17)23)14-20-21(25)24(22(26)27-20)16-9-5-4-6-10-16/h3-12,14H,1,13H2,2H3
InChIKeyIQNFWVSZUTZZKX-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.38
Rot. Bonds4

About 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 2917095) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID2917095
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESC=CCn1c(C)c(C=C2SC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C22H18N2O2S/c1-3-13-23-15(2)18(17-11-7-8-12-19(17)23)14-20-21(25)24(22(26)27-20)16-9-5-4-6-10-16/h3-12,14H,1,13H2,2H3
InChIKeyIQNFWVSZUTZZKX-UHFFFAOYSA-N
XLogP5.38
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.38
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-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126113792
(5Z)-3-[(4-methylphenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126059594
2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126195362
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345756
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135478948
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336476
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353192
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126030938
(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126110996
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate
CID 137170566

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 2917095) is 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is C=CCn1c(C)c(C=C2SC(=O)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IQNFWVSZUTZZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-3-13-23-15(2)18(17-11-7-8-12-19(17)23)14-20-21(25)24(22(26)27-20)16-9-5-4-6-10-16/h3-12,14H,1,13H2,2H3.
What are the key properties of 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 374.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2917095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).