(5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H28N2O4S2 — CID 88875698

About (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88875698) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 88875698
• Molecular Formula: C25H28N2O4S2
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.15
• IUPAC Name: (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(O)cc(-c2cc(CCCN)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
• InChI: InChI=1S/C25H28N2O4S2/c1-30-19-10-17(9-18(28)12-19)21-11-16(3-2-6-26)22(31-21)13-23-24(29)27(25(32)33-23)20-8-14-4-5-15(20)7-14/h9-15,20,28H,2-8,26H2,1H3/b23-13-
• InChIKey: ZAPVXQMXGUUJML-QRVIBDJDSA-N
• XLogP: 4.94
• TPSA: 88.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88875698) is (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(O)cc(-c2cc(CCCN)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.

What is the InChIKey of (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZAPVXQMXGUUJML-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-30-19-10-17(9-18(28)12-19)21-11-16(3-2-6-26)22(31-21)13-23-24(29)27(25(32)33-23)20-8-14-4-5-15(20)7-14/h9-15,20,28H,2-8,26H2,1H3/b23-13-.

What are the key properties of (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88875698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).