(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C27H25BrN2O3S — CID 126252662

About (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126252662) has the molecular formula C27H25BrN2O3S and a molecular weight of 537.48 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126252662
• Molecular Formula: C27H25BrN2O3S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.08
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C27H25BrN2O3S/c1-4-30-26(31)25(34-27(30)29-21-10-12-22(32-3)13-11-21)16-20-9-14-24(23(28)15-20)33-17-19-7-5-18(2)6-8-19/h5-16H,4,17H2,1-3H3/b25-16+,29-27-
• InChIKey: BVUIMGFLFOQJDW-KBYIAWMASA-N
• XLogP: 6.97
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126252662) is (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(Br)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is BVUIMGFLFOQJDW-KBYIAWMASA-N. The full InChI is InChI=1S/C27H25BrN2O3S/c1-4-30-26(31)25(34-27(30)29-21-10-12-22(32-3)13-11-21)16-20-9-14-24(23(28)15-20)33-17-19-7-5-18(2)6-8-19/h5-16H,4,17H2,1-3H3/b25-16+,29-27-.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 537.48 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).