(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C29H26BrN3O4S — CID 126165797

About (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126165797) has the molecular formula C29H26BrN3O4S and a molecular weight of 592.52 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126165797
• Molecular Formula: C29H26BrN3O4S
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.08
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C29H26BrN3O4S/c1-32-28(35)26(17-20-7-11-25(12-8-20)37-19-21-5-9-23(30)10-6-21)38-29(32)31-24-4-2-3-22(18-24)27(34)33-13-15-36-16-14-33/h2-12,17-18H,13-16,19H2,1H3/b26-17+,31-29+
• InChIKey: NERYEYXDLQPLHL-IUQJVVIISA-N
• XLogP: 5.73
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126165797) is (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1.

What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is NERYEYXDLQPLHL-IUQJVVIISA-N. The full InChI is InChI=1S/C29H26BrN3O4S/c1-32-28(35)26(17-20-7-11-25(12-8-20)37-19-21-5-9-23(30)10-6-21)38-29(32)31-24-4-2-3-22(18-24)27(34)33-13-15-36-16-14-33/h2-12,17-18H,13-16,19H2,1H3/b26-17+,31-29+.

What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 592.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126165797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).