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)-2,4-diamino-4-oxobutanoate

C30H35N3O7S2 — CID 89485851

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)-2,4-diamino-4-oxobutanoate

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)-2,4-diamino-4-oxobutanoate (PubChem CID 89485851) has the molecular formula C30H35N3O7S2 and a molecular weight of 613.76 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)-2,4-diamino-4-oxobutanoate.

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)-2,4-diamino-4-oxobutanoate
• PubChem CID: 89485851
• Molecular Formula: C30H35N3O7S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.19
• 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)-2,4-diamino-4-oxobutanoate
• SMILES: COc1cc(OC)cc(-c2cc(CCCOC(=O)[C@@H](N)CC(N)=O)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
• InChI: InChI=1S/C30H35N3O7S2/c1-37-20-10-19(11-21(13-20)38-2)24-12-18(4-3-7-39-29(36)22(31)14-27(32)34)25(40-24)15-26-28(35)33(30(41)42-26)23-9-16-5-6-17(23)8-16/h10-13,15-17,22-23H,3-9,14,31H2,1-2H3,(H2,32,34)/b26-15-/t16?,17?,22-,23?/m0/s1
• InChIKey: WIZLSTJHXCOKSV-YRHONPNISA-N
• XLogP: 4.03
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-2,4-diamino-4-oxobutanoate?

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)-2,4-diamino-4-oxobutanoate (CID 89485851) 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)-2,4-diamino-4-oxobutanoate.

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)-2,4-diamino-4-oxobutanoate?

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)-2,4-diamino-4-oxobutanoate is COc1cc(OC)cc(-c2cc(CCCOC(=O)[C@@H](N)CC(N)=O)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)-2,4-diamino-4-oxobutanoate?

The InChIKey is WIZLSTJHXCOKSV-YRHONPNISA-N. The full InChI is InChI=1S/C30H35N3O7S2/c1-37-20-10-19(11-21(13-20)38-2)24-12-18(4-3-7-39-29(36)22(31)14-27(32)34)25(40-24)15-26-28(35)33(30(41)42-26)23-9-16-5-6-17(23)8-16/h10-13,15-17,22-23H,3-9,14,31H2,1-2H3,(H2,32,34)/b26-15-/t16?,17?,22-,23?/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)-2,4-diamino-4-oxobutanoate?

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)-2,4-diamino-4-oxobutanoate has a molecular weight of 613.76 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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)-2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 89485851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).