(5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H24N2O3S2 — CID 126132750

About (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126132750) has the molecular formula C27H24N2O3S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126132750
• Molecular Formula: C27H24N2O3S2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.12
• IUPAC Name: (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1OCCCn1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21
• InChI: InChI=1S/C27H24N2O3S2/c1-19-8-2-5-12-24(19)32-15-7-13-28-17-20(22-10-3-4-11-23(22)28)16-25-26(30)29(27(33)34-25)18-21-9-6-14-31-21/h2-6,8-12,14,16-17H,7,13,15,18H2,1H3/b25-16-
• InChIKey: OYOHWEIUUDIBAH-XYGWBWBKSA-N
• XLogP: 6.41
• TPSA: 47.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.41
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': 'Aliphatic_long_chain', '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 (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126132750) is (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1OCCCn1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OYOHWEIUUDIBAH-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H24N2O3S2/c1-19-8-2-5-12-24(19)32-15-7-13-28-17-20(22-10-3-4-11-23(22)28)16-25-26(30)29(27(33)34-25)18-21-9-6-14-31-21/h2-6,8-12,14,16-17H,7,13,15,18H2,1H3/b25-16-.

What are the key properties of (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126132750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).