(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

C20H23N3OS — CID 137086171

IUPAC(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(C)cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)c1C
InChIInChI=1S/C20H23N3OS/c1-6-23-14(4)10-16(15(23)5)11-18-19(24)22-20(25-18)21-17-8-7-12(2)9-13(17)3/h7-11H,6H2,1-5H3,(H,21,22,24)/b18-11-
InChIKeyBKYWUGMTFDFYRN-WQRHYEAKSA-N
MW353.49 g/mol
LogP4.63
Rot. Bonds3

About (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137086171) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137086171
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(C)cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)c1C
InChIInChI=1S/C20H23N3OS/c1-6-23-14(4)10-16(15(23)5)11-18-19(24)22-20(25-18)21-17-8-7-12(2)9-13(17)3/h7-11H,6H2,1-5H3,(H,21,22,24)/b18-11-
InChIKeyBKYWUGMTFDFYRN-WQRHYEAKSA-N
XLogP4.63
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034685
ethyl 4-[3-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137107643
(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020335
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172125
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137166004
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135489761
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162658
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 137086171) is (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is CCn1c(C)cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)c1C.
What is the InChIKey of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BKYWUGMTFDFYRN-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-6-23-14(4)10-16(15(23)5)11-18-19(24)22-20(25-18)21-17-8-7-12(2)9-13(17)3/h7-11H,6H2,1-5H3,(H,21,22,24)/b18-11-.
What are the key properties of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 353.49 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137086171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).