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

C24H19ClN2O3S — CID 177372406

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

(5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 177372406) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 177372406
• Molecular Formula: C24H19ClN2O3S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.08
• IUPAC Name: (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(CN2C(=O)S/C(=C\c3ccc(Nc4cccc(Cl)c4)cc3)C2=O)c1
• InChI: InChI=1S/C24H19ClN2O3S/c1-30-21-7-2-4-17(12-21)15-27-23(28)22(31-24(27)29)13-16-8-10-19(11-9-16)26-20-6-3-5-18(25)14-20/h2-14,26H,15H2,1H3/b22-13-
• InChIKey: SFRTXCGTOOVGMB-XKZIYDEJSA-N
• XLogP: 6.33
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 177372406) is (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cccc(CN2C(=O)S/C(=C\c3ccc(Nc4cccc(Cl)c4)cc3)C2=O)c1.

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

The InChIKey is SFRTXCGTOOVGMB-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-30-21-7-2-4-17(12-21)15-27-23(28)22(31-24(27)29)13-16-8-10-19(11-9-16)26-20-6-3-5-18(25)14-20/h2-14,26H,15H2,1H3/b22-13-.

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

(5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.95 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(3-chloroanilino)phenyl]methylidene]-3-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177372406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).