(5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C22H22N4O4S — CID 137121098

About (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137121098) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137121098
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)S2)cc1
• InChI: InChI=1S/C22H22N4O4S/c1-30-18-8-5-16(6-9-18)23-22-24-21(27)20(31-22)14-15-13-17(26(28)29)7-10-19(15)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,24,27)/b20-14-
• InChIKey: QDWCUDVIZQQADT-ZHZULCJRSA-N
• XLogP: 4.49
• TPSA: 97.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137121098) is (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)S2)cc1.

What is the InChIKey of (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is QDWCUDVIZQQADT-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-30-18-8-5-16(6-9-18)23-22-24-21(27)20(31-22)14-15-13-17(26(28)29)7-10-19(15)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,24,27)/b20-14-.

What are the key properties of (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-methoxyphenyl)imino-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137121098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).