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

C23H21N3O7S2 — CID 126212114

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

(5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126212114) has the molecular formula C23H21N3O7S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126212114
• Molecular Formula: C23H21N3O7S2
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.08
• IUPAC Name: (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H21N3O7S2/c1-31-19-12-15(2-7-18(19)33-14-21(27)24-8-10-32-11-9-24)13-20-22(28)25(23(34)35-20)16-3-5-17(6-4-16)26(29)30/h2-7,12-13H,8-11,14H2,1H3/b20-13+
• InChIKey: QOGRZXVRMVXIPR-DEDYPNTBSA-N
• XLogP: 3.25
• TPSA: 111.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126212114) is (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)N1CCOCC1.

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

The InChIKey is QOGRZXVRMVXIPR-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H21N3O7S2/c1-31-19-12-15(2-7-18(19)33-14-21(27)24-8-10-32-11-9-24)13-20-22(28)25(23(34)35-20)16-3-5-17(6-4-16)26(29)30/h2-7,12-13H,8-11,14H2,1H3/b20-13+.

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

(5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126212114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).