(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

C26H27N5O4S — CID 162662997

About (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 162662997) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 162662997
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CC(C)C)C2=O)cc1
• InChI: InChI=1S/C26H27N5O4S/c1-18(2)17-30-25(32)23(36-26(30)28-21-7-5-4-6-8-21)15-20-9-11-22(12-10-20)35-14-13-29-19(3)27-16-24(29)31(33)34/h4-12,15-16,18H,13-14,17H2,1-3H3/b23-15-,28-26+
• InChIKey: XHEVWBCDIYNUIP-BDMQEEMLSA-N
• XLogP: 5.44
• TPSA: 102.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 162662997) is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CC(C)C)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is XHEVWBCDIYNUIP-BDMQEEMLSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-18(2)17-30-25(32)23(36-26(30)28-21-7-5-4-6-8-21)15-20-9-11-22(12-10-20)35-14-13-29-19(3)27-16-24(29)31(33)34/h4-12,15-16,18H,13-14,17H2,1-3H3/b23-15-,28-26+.

What are the key properties of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 505.60 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162662997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).