prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate

C24H25N5O6S — CID 89383823

IUPACprop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate
SMILESC=CCOC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)COCCOC)n2)c(=O)n1CC)C#N
InChIInChI=1S/C24H25N5O6S/c1-4-11-35-24(32)17(15-25)14-22-29(5-2)23(31)18(36-22)9-10-26-19-7-6-8-20(27-19)28-21(30)16-34-13-12-33-3/h4,6-8,10H,1,5,11-13,16H2,2-3H3,(H2,26,27,28,30)
InChIKeyPZEZNJUPEIBPHM-UHFFFAOYSA-N
MW511.56 g/mol
LogP0.49
Rot. Bonds12

About prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate

prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate (PubChem CID 89383823) has the molecular formula C24H25N5O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate
PubChem CID89383823
Molecular FormulaC24H25N5O6S
Molecular Weight511.56 g/mol
Exact Mass511.15
IUPAC Nameprop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate
SMILESC=CCOC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)COCCOC)n2)c(=O)n1CC)C#N
InChIInChI=1S/C24H25N5O6S/c1-4-11-35-24(32)17(15-25)14-22-29(5-2)23(31)18(36-22)9-10-26-19-7-6-8-20(27-19)28-21(30)16-34-13-12-33-3/h4,6-8,10H,1,5,11-13,16H2,2-3H3,(H2,26,27,28,30)
InChIKeyPZEZNJUPEIBPHM-UHFFFAOYSA-N
XLogP0.49
TPSA144.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate?
The IUPAC name of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate (CID 89383823) is prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate.
What is the SMILES notation for prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate?
The canonical SMILES for prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate is C=CCOC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)COCCOC)n2)c(=O)n1CC)C#N.
What is the InChIKey of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate?
The InChIKey is PZEZNJUPEIBPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S/c1-4-11-35-24(32)17(15-25)14-22-29(5-2)23(31)18(36-22)9-10-26-19-7-6-8-20(27-19)28-21(30)16-34-13-12-33-3/h4,6-8,10H,1,5,11-13,16H2,2-3H3,(H2,26,27,28,30).
What are the key properties of prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate?
prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate has a molecular weight of 511.56 g/mol, XLogP of 0.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-3-[3-ethyl-5-[2-[[6-[[2-(2-methoxyethoxy)acetyl]amino]-2-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enoate is sourced from PubChem (CID 89383823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).