(4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one

C23H21N5O6S — CID 2437094

About (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2437094) has the molecular formula C23H21N5O6S and a molecular weight of 495.52 g/mol. Its IUPAC name is (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 2437094
• Molecular Formula: C23H21N5O6S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.12
• IUPAC Name: (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=N/C(=C/c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C(=O)O2)cc1OCC
• InChI: InChI=1S/C23H21N5O6S/c1-4-32-18-8-7-15(12-19(18)33-5-2)21-25-16(22(29)34-21)10-14-6-9-20(17(11-14)28(30)31)35-23-26-24-13-27(23)3/h6-13H,4-5H2,1-3H3/b16-10+
• InChIKey: JZOQNZWVYHTRCM-MHWRWJLKSA-N
• XLogP: 4.02
• TPSA: 130.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one (CID 2437094) is (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C/c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C(=O)O2)cc1OCC.

What is the InChIKey of (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is JZOQNZWVYHTRCM-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H21N5O6S/c1-4-32-18-8-7-15(12-19(18)33-5-2)21-25-16(22(29)34-21)10-14-6-9-20(17(11-14)28(30)31)35-23-26-24-13-27(23)3/h6-13H,4-5H2,1-3H3/b16-10+.

What are the key properties of (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one?

(4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 495.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-(3,4-diethoxyphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2437094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).