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

C32H30N2O6S2 — CID 88875208

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

(2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 88875208) has the molecular formula C32H30N2O6S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 88875208
• Molecular Formula: C32H30N2O6S2
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.15
• IUPAC Name: (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid
• SMILES: COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H30N2O6S2/c1-39-27-11-9-21(16-23(27)29(35)33-24(31(37)38)14-18-5-3-2-4-6-18)26-12-10-22(40-26)17-28-30(36)34(32(41)42-28)25-15-19-7-8-20(25)13-19/h2-6,9-12,16-17,19-20,24-25H,7-8,13-15H2,1H3,(H,33,35)(H,37,38)/b28-17-/t19?,20?,24-,25?/m0/s1
• InChIKey: QVFFUGAVKSXXEN-MIBYXKCASA-N
• XLogP: 5.77
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.77
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 (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid (CID 88875208) is (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid is COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

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

The InChIKey is QVFFUGAVKSXXEN-MIBYXKCASA-N. The full InChI is InChI=1S/C32H30N2O6S2/c1-39-27-11-9-21(16-23(27)29(35)33-24(31(37)38)14-18-5-3-2-4-6-18)26-12-10-22(40-26)17-28-30(36)34(32(41)42-28)25-15-19-7-8-20(25)13-19/h2-6,9-12,16-17,19-20,24-25H,7-8,13-15H2,1H3,(H,33,35)(H,37,38)/b28-17-/t19?,20?,24-,25?/m0/s1.

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

(2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 602.73 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxybenzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 88875208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).