N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C20H19ClN4O2S — CID 155544451

IUPACN-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H19ClN4O2S/c1-2-17-25(16(26)11-28-17)18-14(10-22)15-4-3-9-24(15)19(18)20(27)23-13-7-5-12(21)6-8-13/h5-8,17H,2-4,9,11H2,1H3,(H,23,27)
InChIKeyZTVIHGRUQNQRLC-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.03
Rot. Bonds4

About N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155544451) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155544451
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H19ClN4O2S/c1-2-17-25(16(26)11-28-17)18-14(10-22)15-4-3-9-24(15)19(18)20(27)23-13-7-5-12(21)6-8-13/h5-8,17H,2-4,9,11H2,1H3,(H,23,27)
InChIKeyZTVIHGRUQNQRLC-UHFFFAOYSA-N
XLogP4.03
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155544451) is N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2.
What is the InChIKey of N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is ZTVIHGRUQNQRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-2-17-25(16(26)11-28-17)18-14(10-22)15-4-3-9-24(15)19(18)20(27)23-13-7-5-12(21)6-8-13/h5-8,17H,2-4,9,11H2,1H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155544451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).