(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C30H25ClN2O4S — CID 126130748

About (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126130748) has the molecular formula C30H25ClN2O4S and a molecular weight of 545.06 g/mol. Its IUPAC name is (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126130748
• Molecular Formula: C30H25ClN2O4S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.12
• IUPAC Name: (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(OCCCn2cc(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H25ClN2O4S/c1-20-7-13-24(14-8-20)37-16-4-15-32-18-22(25-5-2-3-6-26(25)32)17-28-29(35)33(30(36)38-28)19-27(34)21-9-11-23(31)12-10-21/h2-3,5-14,17-18H,4,15-16,19H2,1H3/b28-17-
• InChIKey: AGGPTWPRLHOVRS-QRQIAZFYSA-N
• XLogP: 6.99
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126130748) is (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(OCCCn2cc(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1.

What is the InChIKey of (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is AGGPTWPRLHOVRS-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H25ClN2O4S/c1-20-7-13-24(14-8-20)37-16-4-15-32-18-22(25-5-2-3-6-26(25)32)17-28-29(35)33(30(36)38-28)19-27(34)21-9-11-23(31)12-10-21/h2-3,5-14,17-18H,4,15-16,19H2,1H3/b28-17-.

What are the key properties of (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.06 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).