(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C30H25ClN2O3S — CID 126142418

About (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126142418) has the molecular formula C30H25ClN2O3S and a molecular weight of 529.06 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126142418
• Molecular Formula: C30H25ClN2O3S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.13
• IUPAC Name: (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccc(C)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12
• InChI: InChI=1S/C30H25ClN2O3S/c1-3-21-5-4-6-25-23(17-32(28(21)25)16-20-9-13-24(31)14-10-20)15-27-29(35)33(30(36)37-27)18-26(34)22-11-7-19(2)8-12-22/h4-15,17H,3,16,18H2,1-2H3/b27-15-
• InChIKey: SKQPKORGWLXGDU-DICXZTSXSA-N
• XLogP: 7.13
• TPSA: 59.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126142418) is (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccc(C)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12.

What is the InChIKey of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SKQPKORGWLXGDU-DICXZTSXSA-N. The full InChI is InChI=1S/C30H25ClN2O3S/c1-3-21-5-4-6-25-23(17-32(28(21)25)16-20-9-13-24(31)14-10-20)15-27-29(35)33(30(36)37-27)18-26(34)22-11-7-19(2)8-12-22/h4-15,17H,3,16,18H2,1-2H3/b27-15-.

What are the key properties of (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.06 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126142418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).