ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C29H38N6O5S — CID 58813050

IUPACethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cc(NC(=O)C(C)(C)C)cc(C(=O)NCCN3CCCC3)c2)c(=O)n1CC
InChIInChI=1S/C29H38N6O5S/c1-6-35-25(37)23(41-26(35)22(17-30)27(38)40-7-2)18-32-20-14-19(15-21(16-20)33-28(39)29(3,4)5)24(36)31-10-13-34-11-8-9-12-34/h14-16,18,32H,6-13H2,1-5H3,(H,31,36)(H,33,39)/b23-18+,26-22-
InChIKeyQSWLLFFTLFIKEF-OWACQBMBSA-N
MW582.73 g/mol
LogP1.83
Rot. Bonds10

About ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 58813050) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID58813050
Molecular FormulaC29H38N6O5S
Molecular Weight582.73 g/mol
Exact Mass582.26
IUPAC Nameethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cc(NC(=O)C(C)(C)C)cc(C(=O)NCCN3CCCC3)c2)c(=O)n1CC
InChIInChI=1S/C29H38N6O5S/c1-6-35-25(37)23(41-26(35)22(17-30)27(38)40-7-2)18-32-20-14-19(15-21(16-20)33-28(39)29(3,4)5)24(36)31-10-13-34-11-8-9-12-34/h14-16,18,32H,6-13H2,1-5H3,(H,31,36)(H,33,39)/b23-18+,26-22-
InChIKeyQSWLLFFTLFIKEF-OWACQBMBSA-N
XLogP1.83
TPSA145.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 58813050) is ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cc(NC(=O)C(C)(C)C)cc(C(=O)NCCN3CCCC3)c2)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is QSWLLFFTLFIKEF-OWACQBMBSA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-6-35-25(37)23(41-26(35)22(17-30)27(38)40-7-2)18-32-20-14-19(15-21(16-20)33-28(39)29(3,4)5)24(36)31-10-13-34-11-8-9-12-34/h14-16,18,32H,6-13H2,1-5H3,(H,31,36)(H,33,39)/b23-18+,26-22-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 582.73 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 58813050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).