(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one

C20H17ClI2N2O2S — CID 126082930

About (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126082930) has the molecular formula C20H17ClI2N2O2S and a molecular weight of 638.70 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126082930
• Molecular Formula: C20H17ClI2N2O2S
• Molecular Weight: 638.70 g/mol
• Exact Mass: 637.88
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(I)cc(I)c2OC)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C20H17ClI2N2O2S/c1-3-8-25-19(26)17(10-12-9-14(22)11-16(23)18(12)27-2)28-20(25)24-15-6-4-13(21)5-7-15/h4-7,9-11H,3,8H2,1-2H3/b17-10-,24-20+
• InChIKey: BMFDLAGWPADTQB-YEKZGRKESA-N
• XLogP: 6.57
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126082930) is (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(I)cc(I)c2OC)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is BMFDLAGWPADTQB-YEKZGRKESA-N. The full InChI is InChI=1S/C20H17ClI2N2O2S/c1-3-8-25-19(26)17(10-12-9-14(22)11-16(23)18(12)27-2)28-20(25)24-15-6-4-13(21)5-7-15/h4-7,9-11H,3,8H2,1-2H3/b17-10-,24-20+.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 638.70 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126082930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).