3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate

C31H35NO6S2 — CID 88545741

About 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate

3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate (PubChem CID 88545741) has the molecular formula C31H35NO6S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate
• PubChem CID: 88545741
• Molecular Formula: C31H35NO6S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.19
• IUPAC Name: 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate
• SMILES: COc1cc(OC)cc(-c2cc(CCCOC(C)=O)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
• InChI: InChI=1S/C31H35NO6S2/c1-17(33)37-6-4-5-20-14-26(21-12-24(35-2)15-25(13-21)36-3)38-27(20)16-28-30(34)32(31(39)40-28)29-22-8-18-7-19(10-22)11-23(29)9-18/h12-16,18-19,22-23,29H,4-11H2,1-3H3/b28-16-
• InChIKey: VSODNQBFSAGMBW-NTFVMDSBSA-N
• XLogP: 6.49
• TPSA: 78.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate?

The IUPAC name of 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate (CID 88545741) is 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate.

What is the SMILES notation for 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate?

The canonical SMILES for 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate is COc1cc(OC)cc(-c2cc(CCCOC(C)=O)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1.

What is the InChIKey of 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate?

The InChIKey is VSODNQBFSAGMBW-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H35NO6S2/c1-17(33)37-6-4-5-20-14-26(21-12-24(35-2)15-25(13-21)36-3)38-27(20)16-28-30(34)32(31(39)40-28)29-22-8-18-7-19(10-22)11-23(29)9-18/h12-16,18-19,22-23,29H,4-11H2,1-3H3/b28-16-.

What are the key properties of 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate?

3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate has a molecular weight of 581.76 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl acetate is sourced from PubChem (CID 88545741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).