(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C23H18BrN3O5S — CID 126245985

About (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126245985) has the molecular formula C23H18BrN3O5S and a molecular weight of 528.38 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126245985
• Molecular Formula: C23H18BrN3O5S
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.02
• IUPAC Name: (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S/C1=N/c1ccc(OC)cc1
• InChI: InChI=1S/C23H18BrN3O5S/c1-3-26-22(28)21(33-23(26)25-14-4-7-16(31-2)8-5-14)13-17-9-11-20(32-17)18-10-6-15(27(29)30)12-19(18)24/h4-13H,3H2,1-2H3/b21-13-,25-23+
• InChIKey: FEYNWOLVKIXJIQ-IAUUDGPGSA-N
• XLogP: 6.25
• TPSA: 98.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	6.25
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-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126245985) is (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S/C1=N/c1ccc(OC)cc1.

What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is FEYNWOLVKIXJIQ-IAUUDGPGSA-N. The full InChI is InChI=1S/C23H18BrN3O5S/c1-3-26-22(28)21(33-23(26)25-14-4-7-16(31-2)8-5-14)13-17-9-11-20(32-17)18-10-6-15(27(29)30)12-19(18)24/h4-13H,3H2,1-2H3/b21-13-,25-23+.

What are the key properties of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 528.38 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126245985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).