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

C21H15ClN2O3S — CID 172640252

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

(5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 172640252) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 172640252
• Molecular Formula: C21H15ClN2O3S
• Molecular Weight: 410.88 g/mol
• Exact Mass: 410.05
• IUPAC Name: (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(/C=C2\SC(=O)N(Cc3cc4ccccc4nc3Cl)C2=O)cc1
• InChI: InChI=1S/C21H15ClN2O3S/c1-27-16-8-6-13(7-9-16)10-18-20(25)24(21(26)28-18)12-15-11-14-4-2-3-5-17(14)23-19(15)22/h2-11H,12H2,1H3/b18-10-
• InChIKey: IVCQDUSLYCQMGV-ZDLGFXPLSA-N
• XLogP: 5.13
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 172640252) is (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(Cc3cc4ccccc4nc3Cl)C2=O)cc1.

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

The InChIKey is IVCQDUSLYCQMGV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-27-16-8-6-13(7-9-16)10-18-20(25)24(21(26)28-18)12-15-11-14-4-2-3-5-17(14)23-19(15)22/h2-11H,12H2,1H3/b18-10-.

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

(5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.88 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chloroquinolin-3-yl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 172640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).