2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C23H29N5O3S — CID 71210782

IUPAC2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCNC(=O)C(C#N)=c1sc(=CNc2cccc(OCCN3CCCC3)c2)c(=O)n1CC
InChIInChI=1S/C23H29N5O3S/c1-3-25-21(29)19(15-24)23-28(4-2)22(30)20(32-23)16-26-17-8-7-9-18(14-17)31-13-12-27-10-5-6-11-27/h7-9,14,16,26H,3-6,10-13H2,1-2H3,(H,25,29)
InChIKeyPSMJRKQSYQHRTE-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.06
Rot. Bonds9

About 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 71210782) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID71210782
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCNC(=O)C(C#N)=c1sc(=CNc2cccc(OCCN3CCCC3)c2)c(=O)n1CC
InChIInChI=1S/C23H29N5O3S/c1-3-25-21(29)19(15-24)23-28(4-2)22(30)20(32-23)16-26-17-8-7-9-18(14-17)31-13-12-27-10-5-6-11-27/h7-9,14,16,26H,3-6,10-13H2,1-2H3,(H,25,29)
InChIKeyPSMJRKQSYQHRTE-UHFFFAOYSA-N
XLogP1.06
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 71210782) is 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is CCNC(=O)C(C#N)=c1sc(=CNc2cccc(OCCN3CCCC3)c2)c(=O)n1CC.
What is the InChIKey of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is PSMJRKQSYQHRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-3-25-21(29)19(15-24)23-28(4-2)22(30)20(32-23)16-26-17-8-7-9-18(14-17)31-13-12-27-10-5-6-11-27/h7-9,14,16,26H,3-6,10-13H2,1-2H3,(H,25,29).
What are the key properties of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 455.58 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 71210782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).