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

C28H32N2O4S2 — CID 89485115

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

(5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485115) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89485115
• Molecular Formula: C28H32N2O4S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.18
• IUPAC Name: (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(O)cc(-c2cc(CCCN)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
• InChI: InChI=1S/C28H32N2O4S2/c1-33-22-11-18(10-21(31)13-22)23-12-17(3-2-4-29)24(34-23)14-25-27(32)30(28(35)36-25)26-19-6-15-5-16(8-19)9-20(26)7-15/h10-16,19-20,26,31H,2-9,29H2,1H3/b25-14-
• InChIKey: RAAPPWOQNWWCCC-QFEZKATASA-N
• XLogP: 5.58
• TPSA: 88.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.58
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)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485115) is (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(O)cc(-c2cc(CCCN)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1.

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

The InChIKey is RAAPPWOQNWWCCC-QFEZKATASA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-33-22-11-18(10-21(31)13-22)23-12-17(3-2-4-29)24(34-23)14-25-27(32)30(28(35)36-25)26-19-6-15-5-16(8-19)9-20(26)7-15/h10-16,19-20,26,31H,2-9,29H2,1H3/b25-14-.

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

(5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 524.71 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3-hydroxy-5-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).