(5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H14N2O3S2 — CID 118089875

About (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118089875) has the molecular formula C21H14N2O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 118089875
• Molecular Formula: C21H14N2O3S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.04
• IUPAC Name: (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C#Cc2cncc3cc(/C=C4/SC(=S)NC4=O)oc23)c(C)c1
• InChI: InChI=1S/C21H14N2O3S2/c1-12-7-16(25-2)6-5-13(12)3-4-14-10-22-11-15-8-17(26-19(14)15)9-18-20(24)23-21(27)28-18/h5-11H,1-2H3,(H,23,24,27)/b18-9+
• InChIKey: NAASSACSRVDUGT-GIJQJNRQSA-N
• XLogP: 4.03
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118089875) is (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C#Cc2cncc3cc(/C=C4/SC(=S)NC4=O)oc23)c(C)c1.

What is the InChIKey of (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NAASSACSRVDUGT-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H14N2O3S2/c1-12-7-16(25-2)6-5-13(12)3-4-14-10-22-11-15-8-17(26-19(14)15)9-18-20(24)23-21(27)28-18/h5-11H,1-2H3,(H,23,24,27)/b18-9+.

What are the key properties of (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.49 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118089875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).