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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide

C30H30N4O7S2 — CID 157380292

About 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide

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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide (PubChem CID 157380292) has the molecular formula C30H30N4O7S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide.

Molecular Properties

• Compound Name: 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide
• PubChem CID: 157380292
• Molecular Formula: C30H30N4O7S2
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.16
• IUPAC Name: 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide
• SMILES: COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1OCC(=O)NCCc1cnc[nH]1.O=C=O
• InChI: InChI=1S/C29H30N4O5S2.CO2/c1-36-24-6-4-19(12-25(24)37-15-27(34)31-9-8-20-14-30-16-32-20)23-7-5-21(38-23)13-26-28(35)33(29(39)40-26)22-11-17-2-3-18(22)10-17;2-1-3/h4-7,12-14,16-18,22H,2-3,8-11,15H2,1H3,(H,30,32)(H,31,34);/b26-13-
• InChIKey: BKULOIHOYKBVAD-BQHDHOAWSA-N
• XLogP: 4.22
• TPSA: 143.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	4.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide?

The IUPAC name of 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide (CID 157380292) is 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide.

What is the SMILES notation for 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide?

The canonical SMILES for 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide is COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1OCC(=O)NCCc1cnc[nH]1.O=C=O.

What is the InChIKey of 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide?

The InChIKey is BKULOIHOYKBVAD-BQHDHOAWSA-N. The full InChI is InChI=1S/C29H30N4O5S2.CO2/c1-36-24-6-4-19(12-25(24)37-15-27(34)31-9-8-20-14-30-16-32-20)23-7-5-21(38-23)13-26-28(35)33(29(39)40-26)22-11-17-2-3-18(22)10-17;2-1-3/h4-7,12-14,16-18,22H,2-3,8-11,15H2,1H3,(H,30,32)(H,31,34);/b26-13-;.

What are the key properties of 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide?

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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide has a molecular weight of 622.73 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methoxyphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide;carbon dioxide is sourced from PubChem (CID 157380292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).