(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H28N2O3S2 — CID 126355269

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

(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126355269) has the molecular formula C31H28N2O3S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126355269
• Molecular Formula: C31H28N2O3S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.15
• IUPAC Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H28N2O3S2/c1-4-35-28-18-21(12-17-27(28)36-20-23-10-7-9-22-8-5-6-11-26(22)23)19-29-30(34)33(31(37)38-29)25-15-13-24(14-16-25)32(2)3/h5-19H,4,20H2,1-3H3/b29-19+
• InChIKey: POTJWXFJUDMIAV-VUTHCHCSSA-N
• XLogP: 7.29
• TPSA: 42.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126355269) is (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCc1cccc2ccccc12.

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

The InChIKey is POTJWXFJUDMIAV-VUTHCHCSSA-N. The full InChI is InChI=1S/C31H28N2O3S2/c1-4-35-28-18-21(12-17-27(28)36-20-23-10-7-9-22-8-5-6-11-26(22)23)19-29-30(34)33(31(37)38-29)25-15-13-24(14-16-25)32(2)3/h5-19H,4,20H2,1-3H3/b29-19+.

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

(5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 540.71 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[4-(dimethylamino)phenyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).