(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C29H23IN2O3S — CID 137075043

About (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137075043) has the molecular formula C29H23IN2O3S and a molecular weight of 606.49 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137075043
• Molecular Formula: C29H23IN2O3S
• Molecular Weight: 606.49 g/mol
• Exact Mass: 606.05
• IUPAC Name: (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H23IN2O3S/c1-2-34-25-16-19(17-26-28(33)32-29(36-26)31-22-12-4-3-5-13-22)15-24(30)27(25)35-18-21-11-8-10-20-9-6-7-14-23(20)21/h3-17H,2,18H2,1H3,(H,31,32,33)/b26-17-
• InChIKey: VGDMFLGLNXSAAX-ONUIUJJFSA-N
• XLogP: 7.31
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
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-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137075043) is (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is VGDMFLGLNXSAAX-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H23IN2O3S/c1-2-34-25-16-19(17-26-28(33)32-29(36-26)31-22-12-4-3-5-13-22)15-24(30)27(25)35-18-21-11-8-10-20-9-6-7-14-23(20)21/h3-17H,2,18H2,1H3,(H,31,32,33)/b26-17-.

What are the key properties of (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 606.49 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137075043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).