(5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15Cl2N3O4S2 — CID 126355824

About (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126355824) has the molecular formula C20H15Cl2N3O4S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126355824
• Molecular Formula: C20H15Cl2N3O4S2
• Molecular Weight: 496.40 g/mol
• Exact Mass: 494.99
• IUPAC Name: (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H15Cl2N3O4S2/c21-13-2-4-15(14(22)11-13)24-19(26)18(31-20(24)30)10-12-1-3-16(17(9-12)25(27)28)23-5-7-29-8-6-23/h1-4,9-11H,5-8H2/b18-10+
• InChIKey: WYKFGUBWQKVFPZ-VCHYOVAHSA-N
• XLogP: 5.14
• TPSA: 75.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	5.14
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': 'ene_rhod_A(235)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126355824) is (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WYKFGUBWQKVFPZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S2/c21-13-2-4-15(14(22)11-13)24-19(26)18(31-20(24)30)10-12-1-3-16(17(9-12)25(27)28)23-5-7-29-8-6-23/h1-4,9-11H,5-8H2/b18-10+.

What are the key properties of (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).