prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate

C25H37N5O5S2 — CID 163807001

About prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate

prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 163807001) has the molecular formula C25H37N5O5S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate
• PubChem CID: 163807001
• Molecular Formula: C25H37N5O5S2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.22
• IUPAC Name: prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate
• SMILES: C=CCOC(=O)C(C#N)CC1SC(CCNc2cccc(S(=O)(=O)N(C)CCN(C)C)c2)C(=O)N1CC
• InChI: InChI=1S/C25H37N5O5S2/c1-6-15-35-25(32)19(18-26)16-23-30(7-2)24(31)22(36-23)11-12-27-20-9-8-10-21(17-20)37(33,34)29(5)14-13-28(3)4/h6,8-10,17,19,22-23,27H,1,7,11-16H2,2-5H3
• InChIKey: NJWLRQLMGUBJAY-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The IUPAC name of prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 163807001) is prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate.

What is the SMILES notation for prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The canonical SMILES for prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate is C=CCOC(=O)C(C#N)CC1SC(CCNc2cccc(S(=O)(=O)N(C)CCN(C)C)c2)C(=O)N1CC.

What is the InChIKey of prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate?

The InChIKey is NJWLRQLMGUBJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5S2/c1-6-15-35-25(32)19(18-26)16-23-30(7-2)24(31)22(36-23)11-12-27-20-9-8-10-21(17-20)37(33,34)29(5)14-13-28(3)4/h6,8-10,17,19,22-23,27H,1,7,11-16H2,2-5H3.

What are the key properties of prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate?

prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 551.74 g/mol, XLogP of 2.22, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-cyano-3-[5-[2-[3-[2-(dimethylamino)ethyl-methylsulfamoyl]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 163807001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).