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

C29H26ClN3O4S — CID 75140281

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

3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75140281) has the molecular formula C29H26ClN3O4S and a molecular weight of 548.06 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 75140281
• Molecular Formula: C29H26ClN3O4S
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.13
• IUPAC Name: 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(N2CCN(C(=O)c3ccc(C=C4SC(=O)N(Cc5cccc(Cl)c5)C4=O)cc3)CC2)c1
• InChI: InChI=1S/C29H26ClN3O4S/c1-37-25-7-3-6-24(18-25)31-12-14-32(15-13-31)27(34)22-10-8-20(9-11-22)17-26-28(35)33(29(36)38-26)19-21-4-2-5-23(30)16-21/h2-11,16-18H,12-15,19H2,1H3
• InChIKey: JBZJIDKVNJRVKW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75140281) is 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(N2CCN(C(=O)c3ccc(C=C4SC(=O)N(Cc5cccc(Cl)c5)C4=O)cc3)CC2)c1.

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

The InChIKey is JBZJIDKVNJRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O4S/c1-37-25-7-3-6-24(18-25)31-12-14-32(15-13-31)27(34)22-10-8-20(9-11-22)17-26-28(35)33(29(36)38-26)19-21-4-2-5-23(30)16-21/h2-11,16-18H,12-15,19H2,1H3.

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

3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.06 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75140281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).