(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C19H20N2O2S — CID 50856220

IUPAC(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C/c2ccc(C)n2-c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2S/c1-4-13(2)21-18(22)17(24-19(21)23)12-16-11-10-14(3)20(16)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b17-12+
InChIKeyAYUUVVINKWYPCD-SFQUDFHCSA-N
MW340.45 g/mol
LogP4.62
Rot. Bonds4

About (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50856220) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50856220
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C/c2ccc(C)n2-c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O2S/c1-4-13(2)21-18(22)17(24-19(21)23)12-16-11-10-14(3)20(16)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b17-12+
InChIKeyAYUUVVINKWYPCD-SFQUDFHCSA-N
XLogP4.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50856896
(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
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
(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015438
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
(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-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1209769
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126025118
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856176
(5E)-3-[(2S)-butan-2-yl]-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019365
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
(5Z)-3-[(2R)-butan-2-yl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 6595659

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50856220) is (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=O)S/C(=C/c2ccc(C)n2-c2ccccc2)C1=O.
What is the InChIKey of (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AYUUVVINKWYPCD-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-4-13(2)21-18(22)17(24-19(21)23)12-16-11-10-14(3)20(16)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b17-12+.
What are the key properties of (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 340.45 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50856220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).