(5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17NO4S2 — CID 6220609

About (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6220609) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6220609
• Molecular Formula: C20H17NO4S2
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.06
• IUPAC Name: (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc2c1OC(C)C(/C=C1\SC(=S)N(Cc3ccco3)C1=O)=C2
• InChI: InChI=1S/C20H17NO4S2/c1-12-14(9-13-5-3-7-16(23-2)18(13)25-12)10-17-19(22)21(20(26)27-17)11-15-6-4-8-24-15/h3-10,12H,11H2,1-2H3/b17-10-
• InChIKey: NSSZXTHMTWQXGF-YVLHZVERSA-N
• XLogP: 4.40
• TPSA: 51.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	4.40
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 (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6220609) is (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc2c1OC(C)C(/C=C1\SC(=S)N(Cc3ccco3)C1=O)=C2.

What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NSSZXTHMTWQXGF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-12-14(9-13-5-3-7-16(23-2)18(13)25-12)10-17-19(22)21(20(26)27-17)11-15-6-4-8-24-15/h3-10,12H,11H2,1-2H3/b17-10-.

What are the key properties of (5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.49 g/mol, XLogP of 4.40, 4 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-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6220609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).