(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H30N2O2S — CID 126023922

IUPAC(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C1=O
InChIInChI=1S/C24H30N2O2S/c1-8-15(2)26-22(27)21(29-23(26)28)14-18-13-16(3)25(17(18)4)20-11-9-19(10-12-20)24(5,6)7/h9-15H,8H2,1-7H3/b21-14+/t15-/m1/s1
InChIKeyFUKPFKSEXDFUSP-HFITWMCCSA-N
MW410.58 g/mol
LogP6.23
Rot. Bonds4

About (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126023922) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126023922
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C1=O
InChIInChI=1S/C24H30N2O2S/c1-8-15(2)26-22(27)21(29-23(26)28)14-18-13-16(3)25(17(18)4)20-11-9-19(10-12-20)24(5,6)7/h9-15H,8H2,1-7H3/b21-14+/t15-/m1/s1
InChIKeyFUKPFKSEXDFUSP-HFITWMCCSA-N
XLogP6.23
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.23
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'}

Analyze (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
3-[(2R)-butan-2-yl]-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1209769
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)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3459433
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
methyl (2R)-2-[(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210489
methyl 4-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126025042
(5E)-3-butan-2-yl-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50856220
(5E)-3-butan-2-yl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50856896
(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028694

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C1=O.
What is the InChIKey of (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FUKPFKSEXDFUSP-HFITWMCCSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-8-15(2)26-22(27)21(29-23(26)28)14-18-13-16(3)25(17(18)4)20-11-9-19(10-12-20)24(5,6)7/h9-15H,8H2,1-7H3/b21-14+/t15-/m1/s1.
What are the key properties of (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.58 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2R)-butan-2-yl]-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126023922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).