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

C37H42N2O11S2 — CID 89485168

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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate

3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate (PubChem CID 89485168) has the molecular formula C37H42N2O11S2 and a molecular weight of 754.88 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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate.

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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate
• PubChem CID: 89485168
• Molecular Formula: C37H42N2O11S2
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.22
• 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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate
• SMILES: COc1cc(OC)cc(-c2cc(CCCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
• InChI: InChI=1S/C37H42N2O11S2/c1-18(40)48-32(34(38)42)33(49-19(2)41)36(44)47-7-5-6-22-15-28(23-13-26(45-3)16-27(14-23)46-4)50-29(22)17-30-35(43)39(37(51)52-30)31-24-9-20-8-21(11-24)12-25(31)10-20/h13-17,20-21,24-25,31-33H,5-12H2,1-4H3,(H2,38,42)/b30-17-/t20?,21?,24?,25?,31?,32-,33-/m1/s1
• InChIKey: DDXYUVPSOBXBGM-ZKVHHIENSA-N
• XLogP: 4.81
• TPSA: 173.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate?

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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate (CID 89485168) 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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate.

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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate?

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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate is COc1cc(OC)cc(-c2cc(CCCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate?

The InChIKey is DDXYUVPSOBXBGM-ZKVHHIENSA-N. The full InChI is InChI=1S/C37H42N2O11S2/c1-18(40)48-32(34(38)42)33(49-19(2)41)36(44)47-7-5-6-22-15-28(23-13-26(45-3)16-27(14-23)46-4)50-29(22)17-30-35(43)39(37(51)52-30)31-24-9-20-8-21(11-24)12-25(31)10-20/h13-17,20-21,24-25,31-33H,5-12H2,1-4H3,(H2,38,42)/b30-17-/t20?,21?,24?,25?,31?,32-,33-/m1/s1.

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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate?

3-[2-[(Z)-[3-(2-adamantyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate has a molecular weight of 754.88 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 13 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 (2R,3R)-2,3-diacetyloxy-4-amino-4-oxobutanoate is sourced from PubChem (CID 89485168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).