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

C27H18Br2N2O2S — CID 137063950

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

(5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063950) has the molecular formula C27H18Br2N2O2S and a molecular weight of 594.33 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137063950
• Molecular Formula: C27H18Br2N2O2S
• Molecular Weight: 594.33 g/mol
• Exact Mass: 591.95
• IUPAC Name: (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc(Br)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H18Br2N2O2S/c28-20-8-11-22(12-9-20)30-27-31-26(32)25(34-27)15-19-14-21(29)10-13-24(19)33-16-18-6-3-5-17-4-1-2-7-23(17)18/h1-15H,16H2,(H,30,31,32)/b25-15-
• InChIKey: AJKWMQBOCZGECJ-MYYYXRDXSA-N
• XLogP: 7.84
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.33
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (CID 137063950) is (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cc(Br)ccc1OCc1cccc2ccccc12.

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

The InChIKey is AJKWMQBOCZGECJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H18Br2N2O2S/c28-20-8-11-22(12-9-20)30-27-31-26(32)25(34-27)15-19-14-21(29)10-13-24(19)33-16-18-6-3-5-17-4-1-2-7-23(17)18/h1-15H,16H2,(H,30,31,32)/b25-15-.

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

(5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 594.33 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).