(5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C30H28ClN3O3S — CID 46074230

About (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46074230) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 46074230
• Molecular Formula: C30H28ClN3O3S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.15
• IUPAC Name: (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(c1ccccc1)N1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4cccc(Cl)c4)C3=O)c2)CC1
• InChI: InChI=1S/C30H28ClN3O3S/c1-21(24-9-3-2-4-10-24)32-13-15-33(16-14-32)28(35)25-11-5-7-22(17-25)19-27-29(36)34(30(37)38-27)20-23-8-6-12-26(31)18-23/h2-12,17-19,21H,13-16,20H2,1H3/b27-19-
• InChIKey: YLKRMUZMUJUSKL-DIBXZPPDSA-N
• XLogP: 6.10
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46074230) is (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(c1ccccc1)N1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4cccc(Cl)c4)C3=O)c2)CC1.

What is the InChIKey of (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YLKRMUZMUJUSKL-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c1-21(24-9-3-2-4-10-24)32-13-15-33(16-14-32)28(35)25-11-5-7-22(17-25)19-27-29(36)34(30(37)38-27)20-23-8-6-12-26(31)18-23/h2-12,17-19,21H,13-16,20H2,1H3/b27-19-.

What are the key properties of (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 546.09 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46074230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).