3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C19H21N3O2S — CID 1209769

IUPAC3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)N1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O
InChIInChI=1S/C19H21N3O2S/c1-5-12(2)22-18(23)16(25-19(22)24)11-15-10-13(3)21(14(15)4)17-8-6-7-9-20-17/h6-12H,5H2,1-4H3/t12-/m1/s1
InChIKeyQMDDYIKIUMLOIK-GFCCVEGCSA-N
MW355.46 g/mol
LogP4.32
Rot. Bonds4

About 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1209769) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1209769
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)N1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O
InChIInChI=1S/C19H21N3O2S/c1-5-12(2)22-18(23)16(25-19(22)24)11-15-10-13(3)21(14(15)4)17-8-6-7-9-20-17/h6-12H,5H2,1-4H3/t12-/m1/s1
InChIKeyQMDDYIKIUMLOIK-GFCCVEGCSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126019826
(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126023922
3-[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126019753
methyl 2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2927376
methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126017475
N-(2,6-dimethylphenyl)-2-[5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1233868
methyl (2S)-2-[(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075838
N-(4-bromophenyl)-2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126243018
(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856220
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1209234
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126227191
(5E)-3-[(2R)-butan-2-yl]-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126020675

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1209769) is 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)SC(=Cc2cc(C)n(-c3ccccn3)c2C)C1=O.
What is the InChIKey of 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QMDDYIKIUMLOIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-5-12(2)22-18(23)16(25-19(22)24)11-15-10-13(3)21(14(15)4)17-8-6-7-9-20-17/h6-12H,5H2,1-4H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 355.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1209769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).