(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

C24H23ClINO3S — CID 126152505

About (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126152505) has the molecular formula C24H23ClINO3S and a molecular weight of 567.88 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126152505
• Molecular Formula: C24H23ClINO3S
• Molecular Weight: 567.88 g/mol
• Exact Mass: 567.01
• IUPAC Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C24H23ClINO3S/c25-19-9-5-4-8-18(19)15-30-21-11-10-17(12-20(21)26)13-22-23(28)27(24(29)31-22)14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2/b22-13+
• InChIKey: KCGZHCIHBBXKSQ-LPYMAVHISA-N
• XLogP: 7.14
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.88
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126152505) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C(=O)N1CC1CCCCC1.

What is the InChIKey of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is KCGZHCIHBBXKSQ-LPYMAVHISA-N. The full InChI is InChI=1S/C24H23ClINO3S/c25-19-9-5-4-8-18(19)15-30-21-11-10-17(12-20(21)26)13-22-23(28)27(24(29)31-22)14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2/b22-13+.

What are the key properties of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 567.88 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).