(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H24N2O2S — CID 126019826

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C)c3)c2C)C1=O
InChIInChI=1S/C21H24N2O2S/c1-6-14(3)23-20(24)19(26-21(23)25)12-17-11-15(4)22(16(17)5)18-9-7-8-13(2)10-18/h7-12,14H,6H2,1-5H3/b19-12+/t14-/m0/s1
InChIKeyMPXOEAYFDUEDFG-BXUJETTOSA-N
MW368.50 g/mol
LogP5.24
Rot. Bonds4

About (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126019826) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126019826
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C)c3)c2C)C1=O
InChIInChI=1S/C21H24N2O2S/c1-6-14(3)23-20(24)19(26-21(23)25)12-17-11-15(4)22(16(17)5)18-9-7-8-13(2)10-18/h7-12,14H,6H2,1-5H3/b19-12+/t14-/m0/s1
InChIKeyMPXOEAYFDUEDFG-BXUJETTOSA-N
XLogP5.24
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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 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
(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)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028694
ethyl 3-[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3835548
(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856220
ethyl (2R)-2-[(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021513
ethyl (2S)-2-[(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027544
ethyl (2R)-2-[(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126027033
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
ethyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126114809

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C)c3)c2C)C1=O.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MPXOEAYFDUEDFG-BXUJETTOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-6-14(3)23-20(24)19(26-21(23)25)12-17-11-15(4)22(16(17)5)18-9-7-8-13(2)10-18/h7-12,14H,6H2,1-5H3/b19-12+/t14-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 368.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126019826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).