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

C20H17N3O4S2 — CID 124650398

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

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124650398) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124650398
• Molecular Formula: C20H17N3O4S2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.07
• IUPAC Name: (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C20H17N3O4S2/c24-19-18(29-20(28)22(19)15-4-2-1-3-5-15)13-14-12-16(23(25)26)6-7-17(14)21-8-10-27-11-9-21/h1-7,12-13H,8-11H2/b18-13-
• InChIKey: NJAGDZCZAHRZJZ-AQTBWJFISA-N
• XLogP: 3.84
• TPSA: 75.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124650398) is (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1ccccc1.

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

The InChIKey is NJAGDZCZAHRZJZ-AQTBWJFISA-N. The full InChI is InChI=1S/C20H17N3O4S2/c24-19-18(29-20(28)22(19)15-4-2-1-3-5-15)13-14-12-16(23(25)26)6-7-17(14)21-8-10-27-11-9-21/h1-7,12-13H,8-11H2/b18-13-.

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

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124650398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).