(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H18ClN3O5S — CID 6274302

About (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6274302) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6274302
• Molecular Formula: C21H18ClN3O5S
• Molecular Weight: 459.91 g/mol
• Exact Mass: 459.07
• IUPAC Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1Cl
• InChI: InChI=1S/C21H18ClN3O5S/c22-16-4-2-1-3-15(16)13-24-20(26)19(31-21(24)27)12-14-5-6-17(18(11-14)25(28)29)23-7-9-30-10-8-23/h1-6,11-12H,7-10,13H2/b19-12+
• InChIKey: BLRZTROVNKGRKR-XDHOZWIPSA-N
• XLogP: 4.32
• TPSA: 92.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6274302) is (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1Cl.

What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BLRZTROVNKGRKR-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c22-16-4-2-1-3-15(16)13-24-20(26)19(31-21(24)27)12-14-5-6-17(18(11-14)25(28)29)23-7-9-30-10-8-23/h1-6,11-12H,7-10,13H2/b19-12+.

What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6274302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).