(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C22H21Cl2IN2O3S — CID 124532238

About (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 124532238) has the molecular formula C22H21Cl2IN2O3S and a molecular weight of 591.30 g/mol. Its IUPAC name is (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
• PubChem CID: 124532238
• Molecular Formula: C22H21Cl2IN2O3S
• Molecular Weight: 591.30 g/mol
• Exact Mass: 589.97
• IUPAC Name: (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
• SMILES: CC/N=C1/S/C(=C\c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)N1CC
• InChI: InChI=1S/C22H21Cl2IN2O3S/c1-4-26-22-27(5-2)21(28)19(31-22)11-14-9-17(25)20(18(10-14)29-3)30-12-13-6-7-15(23)16(24)8-13/h6-11H,4-5,12H2,1-3H3/b19-11-,26-22+
• InChIKey: FAMFQUOYBVJSQA-LPBWDIHSSA-N
• XLogP: 6.50
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.30
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 124532238) is (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)N1CC.

What is the InChIKey of (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The InChIKey is FAMFQUOYBVJSQA-LPBWDIHSSA-N. The full InChI is InChI=1S/C22H21Cl2IN2O3S/c1-4-26-22-27(5-2)21(28)19(31-22)11-14-9-17(25)20(18(10-14)29-3)30-12-13-6-7-15(23)16(24)8-13/h6-11H,4-5,12H2,1-3H3/b19-11-,26-22+.

What are the key properties of (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 591.30 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 124532238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).