(5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C27H26IN3O2S — CID 137138140

About (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137138140) has the molecular formula C27H26IN3O2S and a molecular weight of 583.50 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137138140
• Molecular Formula: C27H26IN3O2S
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.08
• IUPAC Name: (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(OCc2ccc(I)cc2)c1
• InChI: InChI=1S/C27H26IN3O2S/c1-3-31(4-2)23-15-12-20(24(17-23)33-18-19-10-13-21(28)14-11-19)16-25-26(32)30-27(34-25)29-22-8-6-5-7-9-22/h5-17H,3-4,18H2,1-2H3,(H,29,30,32)/b25-16-
• InChIKey: JXWVLDAKIZXFJD-XYGWBWBKSA-N
• XLogP: 6.61
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137138140) is (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(OCc2ccc(I)cc2)c1.

What is the InChIKey of (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is JXWVLDAKIZXFJD-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H26IN3O2S/c1-3-31(4-2)23-15-12-20(24(17-23)33-18-19-10-13-21(28)14-11-19)16-25-26(32)30-27(34-25)29-22-8-6-5-7-9-22/h5-17H,3-4,18H2,1-2H3,(H,29,30,32)/b25-16-.

What are the key properties of (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 583.50 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137138140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).