(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]-4-methoxy-4-oxobutanoic acid

C28H28N2O8S2 — CID 89485316

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]-4-methoxy-4-oxobutanoic 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]-4-methoxy-4-oxobutanoic acid (PubChem CID 89485316) has the molecular formula C28H28N2O8S2 and a molecular weight of 584.67 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]-4-methoxy-4-oxobutanoic 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]-4-methoxy-4-oxobutanoic acid
• PubChem CID: 89485316
• Molecular Formula: C28H28N2O8S2
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.13
• 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]-4-methoxy-4-oxobutanoic acid
• SMILES: COC(=O)C[C@H](NC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)ccc1OC)C(=O)O
• InChI: InChI=1S/C28H28N2O8S2/c1-36-22-7-5-16(11-18(22)25(32)29-19(27(34)35)13-24(31)37-2)21-8-6-17(38-21)12-23-26(33)30(28(39)40-23)20-10-14-3-4-15(20)9-14/h5-8,11-12,14-15,19-20H,3-4,9-10,13H2,1-2H3,(H,29,32)(H,34,35)/b23-12-/t14?,15?,19-,20?/m0/s1
• InChIKey: HTJNSESHUXAFDO-YDNOYJBESA-N
• XLogP: 4.09
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-methoxy-4-oxobutanoic 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]-4-methoxy-4-oxobutanoic acid (CID 89485316) 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]-4-methoxy-4-oxobutanoic 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]-4-methoxy-4-oxobutanoic 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]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)ccc1OC)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]-4-methoxy-4-oxobutanoic acid?

The InChIKey is HTJNSESHUXAFDO-YDNOYJBESA-N. The full InChI is InChI=1S/C28H28N2O8S2/c1-36-22-7-5-16(11-18(22)25(32)29-19(27(34)35)13-24(31)37-2)21-8-6-17(38-21)12-23-26(33)30(28(39)40-23)20-10-14-3-4-15(20)9-14/h5-8,11-12,14-15,19-20H,3-4,9-10,13H2,1-2H3,(H,29,32)(H,34,35)/b23-12-/t14?,15?,19-,20?/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]-4-methoxy-4-oxobutanoic 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]-4-methoxy-4-oxobutanoic acid has a molecular weight of 584.67 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 89485316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).