3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate

C34H36N2O6S2 — CID 89485121

About 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate

3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate (PubChem CID 89485121) has the molecular formula C34H36N2O6S2 and a molecular weight of 632.80 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate
• PubChem CID: 89485121
• Molecular Formula: C34H36N2O6S2
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.20
• IUPAC Name: 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate
• SMILES: COc1cc(OC)cc(-c2cc(CCCOC(=O)[C@@H](N)c3ccccc3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
• InChI: InChI=1S/C34H36N2O6S2/c1-39-25-15-24(16-26(18-25)40-2)28-17-23(9-6-12-41-33(38)31(35)21-7-4-3-5-8-21)29(42-28)19-30-32(37)36(34(43)44-30)27-14-20-10-11-22(27)13-20/h3-5,7-8,15-20,22,27,31H,6,9-14,35H2,1-2H3/b30-19-/t20?,22?,27?,31-/m0/s1
• InChIKey: RHFLZIOCPNIYOJ-NOTYSOAPSA-N
• XLogP: 6.53
• TPSA: 104.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate?

The IUPAC name of 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate (CID 89485121) is 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate.

What is the SMILES notation for 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate?

The canonical SMILES for 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate is COc1cc(OC)cc(-c2cc(CCCOC(=O)[C@@H](N)c3ccccc3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.

What is the InChIKey of 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate?

The InChIKey is RHFLZIOCPNIYOJ-NOTYSOAPSA-N. The full InChI is InChI=1S/C34H36N2O6S2/c1-39-25-15-24(16-26(18-25)40-2)28-17-23(9-6-12-41-33(38)31(35)21-7-4-3-5-8-21)29(42-28)19-30-32(37)36(34(43)44-30)27-14-20-10-11-22(27)13-20/h3-5,7-8,15-20,22,27,31H,6,9-14,35H2,1-2H3/b30-19-/t20?,22?,27?,31-/m0/s1.

What are the key properties of 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate?

3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate has a molecular weight of 632.80 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2S)-2-amino-2-phenylacetate is sourced from PubChem (CID 89485121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).