(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

C27H23BrClN3O5S — CID 126088517

About (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126088517) has the molecular formula C27H23BrClN3O5S and a molecular weight of 616.92 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126088517
• Molecular Formula: C27H23BrClN3O5S
• Molecular Weight: 616.92 g/mol
• Exact Mass: 615.02
• IUPAC Name: (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C27H23BrClN3O5S/c1-3-11-31-26(33)24(38-27(31)30-20-9-7-19(29)8-10-20)15-18-13-22(28)25(23(14-18)36-2)37-16-17-5-4-6-21(12-17)32(34)35/h4-10,12-15H,3,11,16H2,1-2H3/b24-15-,30-27+
• InChIKey: PKSSQOGFHUUBOA-MWYWWUJJSA-N
• XLogP: 7.61
• TPSA: 94.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.92
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126088517) is (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is PKSSQOGFHUUBOA-MWYWWUJJSA-N. The full InChI is InChI=1S/C27H23BrClN3O5S/c1-3-11-31-26(33)24(38-27(31)30-20-9-7-19(29)8-10-20)15-18-13-22(28)25(23(14-18)36-2)37-16-17-5-4-6-21(12-17)32(34)35/h4-10,12-15H,3,11,16H2,1-2H3/b24-15-,30-27+.

What are the key properties of (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 616.92 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126088517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).