(5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C28H20BrIN2O3S — CID 135642613

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

(5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135642613) has the molecular formula C28H20BrIN2O3S and a molecular weight of 671.35 g/mol. Its IUPAC name is (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135642613
• Molecular Formula: C28H20BrIN2O3S
• Molecular Weight: 671.35 g/mol
• Exact Mass: 669.94
• IUPAC Name: (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H20BrIN2O3S/c1-34-24-13-17(14-25-27(33)32-28(36-25)31-21-10-5-9-20(29)15-21)12-23(30)26(24)35-16-19-8-4-7-18-6-2-3-11-22(18)19/h2-15H,16H2,1H3,(H,31,32,33)/b25-14-
• InChIKey: IDQSPIDTRKZYFP-QFEZKATASA-N
• XLogP: 7.69
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.35
LogP ≤ 5	7.69
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)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135642613) is (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is IDQSPIDTRKZYFP-QFEZKATASA-N. The full InChI is InChI=1S/C28H20BrIN2O3S/c1-34-24-13-17(14-25-27(33)32-28(36-25)31-21-10-5-9-20(29)15-21)12-23(30)26(24)35-16-19-8-4-7-18-6-2-3-11-22(18)19/h2-15H,16H2,1H3,(H,31,32,33)/b25-14-.

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

(5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 671.35 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135642613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).