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

C24H30N6O4S — CID 44579149

IUPACethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)NCCN3CCCC3)cc2)c(=O)n1CC
InChIInChI=1S/C24H30N6O4S/c1-3-30-21(31)20(35-22(30)19(15-25)23(32)34-4-2)16-27-17-7-9-18(10-8-17)28-24(33)26-11-14-29-12-5-6-13-29/h7-10,16,27H,3-6,11-14H2,1-2H3,(H2,26,28,33)/b20-16+,22-19-
InChIKeyBIHLOOSBOOUCJL-VHDRYYFZSA-N
MW498.61 g/mol
LogP1.23
Rot. Bonds9

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

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 44579149) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID44579149
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Nameethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)NCCN3CCCC3)cc2)c(=O)n1CC
InChIInChI=1S/C24H30N6O4S/c1-3-30-21(31)20(35-22(30)19(15-25)23(32)34-4-2)16-27-17-7-9-18(10-8-17)28-24(33)26-11-14-29-12-5-6-13-29/h7-10,16,27H,3-6,11-14H2,1-2H3,(H2,26,28,33)/b20-16+,22-19-
InChIKeyBIHLOOSBOOUCJL-VHDRYYFZSA-N
XLogP1.23
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-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)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 44579149) is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)NCCN3CCCC3)cc2)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is BIHLOOSBOOUCJL-VHDRYYFZSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-3-30-21(31)20(35-22(30)19(15-25)23(32)34-4-2)16-27-17-7-9-18(10-8-17)28-24(33)26-11-14-29-12-5-6-13-29/h7-10,16,27H,3-6,11-14H2,1-2H3,(H2,26,28,33)/b20-16+,22-19-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 498.61 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethylcarbamoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 44579149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).