(5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H23ClN2O4S — CID 126136936

About (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126136936) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136936
• Molecular Formula: C28H23ClN2O4S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.11
• IUPAC Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C28H23ClN2O4S/c1-34-24-8-4-5-9-25(24)35-15-14-30-18-20(22-6-2-3-7-23(22)30)16-26-27(32)31(28(33)36-26)17-19-10-12-21(29)13-11-19/h2-13,16,18H,14-15,17H2,1H3/b26-16-
• InChIKey: IOSBBETZXFEDCY-QQXSKIMKSA-N
• XLogP: 6.62
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126136936) is (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21.

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

The InChIKey is IOSBBETZXFEDCY-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-34-24-8-4-5-9-25(24)35-15-14-30-18-20(22-6-2-3-7-23(22)30)16-26-27(32)31(28(33)36-26)17-19-10-12-21(29)13-11-19/h2-13,16,18H,14-15,17H2,1H3/b26-16-.

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

(5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.02 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).