(2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one

C21H20Br2N4OS — CID 135926453

About (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135926453) has the molecular formula C21H20Br2N4OS and a molecular weight of 536.29 g/mol. Its IUPAC name is (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135926453
• Molecular Formula: C21H20Br2N4OS
• Molecular Weight: 536.29 g/mol
• Exact Mass: 533.97
• IUPAC Name: (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CC1/C(=N\N=C2\NC(=O)CS2)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1
• InChI: InChI=1S/C21H20Br2N4OS/c1-12-17(26-27-21-25-19(28)11-29-21)10-18(13-2-6-15(22)7-3-13)24-20(12)14-4-8-16(23)9-5-14/h2-9,12,18,20,24H,10-11H2,1H3,(H,25,27,28)/b26-17-
• InChIKey: NSQOFVFFQAWIFP-ONUIUJJFSA-N
• XLogP: 5.20
• TPSA: 65.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one (CID 135926453) is (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one is CC1/C(=N\N=C2\NC(=O)CS2)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1.

What is the InChIKey of (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is NSQOFVFFQAWIFP-ONUIUJJFSA-N. The full InChI is InChI=1S/C21H20Br2N4OS/c1-12-17(26-27-21-25-19(28)11-29-21)10-18(13-2-6-15(22)7-3-13)24-20(12)14-4-8-16(23)9-5-14/h2-9,12,18,20,24H,10-11H2,1H3,(H,25,27,28)/b26-17-.

What are the key properties of (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one?

(2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 536.29 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(Z)-[2,6-bis(4-bromophenyl)-3-methylpiperidin-4-ylidene]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135926453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).