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

C26H36N4O4S — CID 58796141

IUPACprop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate
SMILESC=CCOC(=O)C(C#N)CC1SC(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)C(=O)N1CC
InChIInChI=1S/C26H36N4O4S/c1-7-14-34-24(32)18(17-27)15-22-30(8-2)23(31)21(35-22)12-13-28-19-10-9-11-20(16-19)29(6)25(33)26(3,4)5/h7,9-11,16,18,21-22,28H,1,8,12-15H2,2-6H3
InChIKeyDYZPCOGQMKCTJW-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.05
Rot. Bonds11

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

prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate (PubChem CID 58796141) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate
PubChem CID58796141
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Nameprop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate
SMILESC=CCOC(=O)C(C#N)CC1SC(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)C(=O)N1CC
InChIInChI=1S/C26H36N4O4S/c1-7-14-34-24(32)18(17-27)15-22-30(8-2)23(31)21(35-22)12-13-28-19-10-9-11-20(16-19)29(6)25(33)26(3,4)5/h7,9-11,16,18,21-22,28H,1,8,12-15H2,2-6H3
InChIKeyDYZPCOGQMKCTJW-UHFFFAOYSA-N
XLogP4.05
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]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-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate (CID 58796141) is prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]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-[2,2-dimethylpropanoyl(methyl)amino]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-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate is C=CCOC(=O)C(C#N)CC1SC(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)C(=O)N1CC.
What is the InChIKey of prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate?
The InChIKey is DYZPCOGQMKCTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-7-14-34-24(32)18(17-27)15-22-30(8-2)23(31)21(35-22)12-13-28-19-10-9-11-20(16-19)29(6)25(33)26(3,4)5/h7,9-11,16,18,21-22,28H,1,8,12-15H2,2-6H3.
What are the key properties of prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate?
prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate has a molecular weight of 500.67 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-3-[5-[2-[3-[2,2-dimethylpropanoyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 58796141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).