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

C20H22N2O3S — CID 50856896

IUPAC(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C/c2ccc(C)n2-c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H22N2O3S/c1-5-13(2)22-19(23)18(26-20(22)24)12-16-7-6-14(3)21(16)15-8-10-17(25-4)11-9-15/h6-13H,5H2,1-4H3/b18-12+
InChIKeyYNPYBNHIMPRLIB-LDADJPATSA-N
MW370.47 g/mol
LogP4.63
Rot. Bonds5

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

(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50856896) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID50856896
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C/c2ccc(C)n2-c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H22N2O3S/c1-5-13(2)22-19(23)18(26-20(22)24)12-16-7-6-14(3)21(16)15-8-10-17(25-4)11-9-15/h6-13H,5H2,1-4H3/b18-12+
InChIKeyYNPYBNHIMPRLIB-LDADJPATSA-N
XLogP4.63
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856220
(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6372764
N-(2,6-dimethylphenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50856834
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
(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-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50856865
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126021649
(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50856451
ethyl (2S)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2301358
(5E)-3-[(2S)-butan-2-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019966
(5E)-3-[(2S)-butan-2-yl]-5-[(1-ethylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015438

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 50856896) is (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=O)S/C(=C/c2ccc(C)n2-c2ccc(OC)cc2)C1=O.
What is the InChIKey of (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YNPYBNHIMPRLIB-LDADJPATSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-5-13(2)22-19(23)18(26-20(22)24)12-16-7-6-14(3)21(16)15-8-10-17(25-4)11-9-15/h6-13H,5H2,1-4H3/b18-12+.
What are the key properties of (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 370.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50856896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).