(5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H16N2O3S2 — CID 18874787

About (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18874787) has the molecular formula C23H16N2O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18874787
• Molecular Formula: C23H16N2O3S2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.06
• IUPAC Name: (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2onc3ccc(/C=C4/SC(=S)N(Cc5ccco5)C4=O)cc23)cc1
• InChI: InChI=1S/C23H16N2O3S2/c1-14-4-7-16(8-5-14)21-18-11-15(6-9-19(18)24-28-21)12-20-22(26)25(23(29)30-20)13-17-3-2-10-27-17/h2-12H,13H2,1H3/b20-12+
• InChIKey: OMQWKUKDIKOWSS-UDWIEESQSA-N
• XLogP: 5.80
• TPSA: 59.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18874787) is (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2onc3ccc(/C=C4/SC(=S)N(Cc5ccco5)C4=O)cc23)cc1.

What is the InChIKey of (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OMQWKUKDIKOWSS-UDWIEESQSA-N. The full InChI is InChI=1S/C23H16N2O3S2/c1-14-4-7-16(8-5-14)21-18-11-15(6-9-19(18)24-28-21)12-20-22(26)25(23(29)30-20)13-17-3-2-10-27-17/h2-12H,13H2,1H3/b20-12+.

What are the key properties of (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(furan-2-ylmethyl)-5-[[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18874787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).