(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]propanoic acid

C26H26N2O6S2 — CID 88875696

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]propanoic 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]propanoic acid (PubChem CID 88875696) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 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]propanoic 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]propanoic acid
• PubChem CID: 88875696
• Molecular Formula: C26H26N2O6S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.12
• 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]propanoic acid
• SMILES: COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C26H26N2O6S2/c1-13(25(31)32)27-23(29)18-11-16(5-7-21(18)33-2)20-8-6-17(34-20)12-22-24(30)28(26(35)36-22)19-10-14-3-4-15(19)9-14/h5-8,11-15,19H,3-4,9-10H2,1-2H3,(H,27,29)(H,31,32)/b22-12-/t13-,14?,15?,19?/m0/s1
• InChIKey: RCGYNISJRIGJBB-SUQSVBBUSA-N
• XLogP: 4.55
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.55
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]propanoic 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]propanoic acid (CID 88875696) 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]propanoic 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]propanoic 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]propanoic acid is COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1C(=O)N[C@@H](C)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]propanoic acid?

The InChIKey is RCGYNISJRIGJBB-SUQSVBBUSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c1-13(25(31)32)27-23(29)18-11-16(5-7-21(18)33-2)20-8-6-17(34-20)12-22-24(30)28(26(35)36-22)19-10-14-3-4-15(19)9-14/h5-8,11-15,19H,3-4,9-10H2,1-2H3,(H,27,29)(H,31,32)/b22-12-/t13-,14?,15?,19?/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]propanoic 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]propanoic acid has a molecular weight of 526.64 g/mol, XLogP of 4.55, 7 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]propanoic acid is sourced from PubChem (CID 88875696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).