(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H24IN3O5S2 — CID 126339432

About (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339432) has the molecular formula C27H24IN3O5S2 and a molecular weight of 661.54 g/mol. Its IUPAC name is (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126339432
• Molecular Formula: C27H24IN3O5S2
• Molecular Weight: 661.54 g/mol
• Exact Mass: 661.02
• IUPAC Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H24IN3O5S2/c1-4-35-23-14-18(13-22(28)25(23)36-16-17-5-7-21(8-6-17)31(33)34)15-24-26(32)30(27(37)38-24)20-11-9-19(10-12-20)29(2)3/h5-15H,4,16H2,1-3H3/b24-15+
• InChIKey: RRTQSAUZVPURGL-BUVRLJJBSA-N
• XLogP: 6.65
• TPSA: 85.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.54
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339432) is (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RRTQSAUZVPURGL-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24IN3O5S2/c1-4-35-23-14-18(13-22(28)25(23)36-16-17-5-7-21(8-6-17)31(33)34)15-24-26(32)30(27(37)38-24)20-11-9-19(10-12-20)29(2)3/h5-15H,4,16H2,1-3H3/b24-15+.

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

(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 661.54 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).