(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C26H26N2O2S — CID 124583537

IUPAC(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-15-19(18(2)27(17)22-13-11-20(12-14-22)26(3,4)5)16-23-24(29)28(25(30)31-23)21-9-7-6-8-10-21/h6-16H,1-5H3/b23-16-
InChIKeyKXVYXQLNBRKORY-KQWNVCNZSA-N
MW430.57 g/mol
LogP6.63
Rot. Bonds3

About (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 124583537) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID124583537
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-15-19(18(2)27(17)22-13-11-20(12-14-22)26(3,4)5)16-23-24(29)28(25(30)31-23)21-9-7-6-8-10-21/h6-16H,1-5H3/b23-16-
InChIKeyKXVYXQLNBRKORY-KQWNVCNZSA-N
XLogP6.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.63
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

(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583599
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224381
(5E)-5-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583569
methyl 4-[3-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2894364
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583518
4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 4518931
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126614880
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344117
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487
(5Z)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583546
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3459433

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 124583537) is (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is KXVYXQLNBRKORY-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-17-15-19(18(2)27(17)22-13-11-20(12-14-22)26(3,4)5)16-23-24(29)28(25(30)31-23)21-9-7-6-8-10-21/h6-16H,1-5H3/b23-16-.
What are the key properties of (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 430.57 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124583537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).