(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C32H23Cl3FN5O6S — CID 18773365

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18773365) has the molecular formula C32H23Cl3FN5O6S and a molecular weight of 730.99 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18773365
• Molecular Formula: C32H23Cl3FN5O6S
• Molecular Weight: 730.99 g/mol
• Exact Mass: 729.04
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H23Cl3FN5O6S/c1-38-27-26(29(43)39(2)31(38)44)40(14-17-8-9-18(33)13-21(17)35)30(37-27)47-23-10-7-16(11-24(23)46-3)12-25-28(42)41(32(45)48-25)15-19-20(34)5-4-6-22(19)36/h4-13H,14-15H2,1-3H3/b25-12+
• InChIKey: SSPPATPPVQJLED-BRJLIKDPSA-N
• XLogP: 6.62
• TPSA: 117.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18773365) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SSPPATPPVQJLED-BRJLIKDPSA-N. The full InChI is InChI=1S/C32H23Cl3FN5O6S/c1-38-27-26(29(43)39(2)31(38)44)40(14-17-8-9-18(33)13-21(17)35)30(37-27)47-23-10-7-16(11-24(23)46-3)12-25-28(42)41(32(45)48-25)15-19-20(34)5-4-6-22(19)36/h4-13H,14-15H2,1-3H3/b25-12+.

What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 730.99 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18773365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).