(5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione

C20H12BrClN2O2S — CID 171398098

About (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 171398098) has the molecular formula C20H12BrClN2O2S and a molecular weight of 459.75 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 171398098
• Molecular Formula: C20H12BrClN2O2S
• Molecular Weight: 459.75 g/mol
• Exact Mass: 457.95
• IUPAC Name: (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C20H12BrClN2O2S/c21-15-7-5-12(6-8-15)9-17-19(25)24(20(26)27-17)11-14-10-13-3-1-2-4-16(13)23-18(14)22/h1-10H,11H2/b17-9-
• InChIKey: MHPYSUNFMVPREG-MFOYZWKCSA-N
• XLogP: 5.89
• TPSA: 50.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 171398098) is (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1cc2ccccc2nc1Cl.

What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is MHPYSUNFMVPREG-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H12BrClN2O2S/c21-15-7-5-12(6-8-15)9-17-19(25)24(20(26)27-17)11-14-10-13-3-1-2-4-16(13)23-18(14)22/h1-10H,11H2/b17-9-.

What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.75 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-bromophenyl)methylidene]-3-[(2-chloroquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171398098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).