[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate

C20H17N3O4S — CID 11610926

IUPAC[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate
SMILESO=C1NC(=O)/C(=C/c2ccc(OC(=O)[C@@H]3CCCN3c3ccccn3)cc2)S1
InChIInChI=1S/C20H17N3O4S/c24-18-16(28-20(26)22-18)12-13-6-8-14(9-7-13)27-19(25)15-4-3-11-23(15)17-5-1-2-10-21-17/h1-2,5-10,12,15H,3-4,11H2,(H,22,24,26)/b16-12-/t15-/m0/s1
InChIKeyWBDUXYUIROKLPJ-JORMNFRLSA-N
MW395.44 g/mol
LogP2.98
Rot. Bonds4

About [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate

[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate (PubChem CID 11610926) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate
PubChem CID11610926
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate
SMILESO=C1NC(=O)/C(=C/c2ccc(OC(=O)[C@@H]3CCCN3c3ccccn3)cc2)S1
InChIInChI=1S/C20H17N3O4S/c24-18-16(28-20(26)22-18)12-13-6-8-14(9-7-13)27-19(25)15-4-3-11-23(15)17-5-1-2-10-21-17/h1-2,5-10,12,15H,3-4,11H2,(H,22,24,26)/b16-12-/t15-/m0/s1
InChIKeyWBDUXYUIROKLPJ-JORMNFRLSA-N
XLogP2.98
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate (CID 11610926) is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate is O=C1NC(=O)/C(=C/c2ccc(OC(=O)[C@@H]3CCCN3c3ccccn3)cc2)S1.
What is the InChIKey of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate?
The InChIKey is WBDUXYUIROKLPJ-JORMNFRLSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18-16(28-20(26)22-18)12-13-6-8-14(9-7-13)27-19(25)15-4-3-11-23(15)17-5-1-2-10-21-17/h1-2,5-10,12,15H,3-4,11H2,(H,22,24,26)/b16-12-/t15-/m0/s1.
What are the key properties of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate?
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11610926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).