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

C17H17N3OS — CID 135628212

IUPAC(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)c(C)c1
InChIInChI=1S/C17H17N3OS/c1-11-6-7-14(12(2)9-11)18-17-19-16(21)15(22-17)10-13-5-4-8-20(13)3/h4-10H,1-3H3,(H,18,19,21)/b15-10-
InChIKeyZOTTZEOMERAOHY-GDNBJRDFSA-N
MW311.41 g/mol
LogP3.53
Rot. Bonds2

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

(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135628212) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135628212
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)c(C)c1
InChIInChI=1S/C17H17N3OS/c1-11-6-7-14(12(2)9-11)18-17-19-16(21)15(22-17)10-13-5-4-8-20(13)3/h4-10H,1-3H3,(H,18,19,21)/b15-10-
InChIKeyZOTTZEOMERAOHY-GDNBJRDFSA-N
XLogP3.53
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
(5E)-2-(2-fluorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529226
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173179
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135463852
(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
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136689306
(5Z)-5-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135922334
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137086171
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137166004
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080163

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135628212) is (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)c(C)c1.
What is the InChIKey of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZOTTZEOMERAOHY-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-11-6-7-14(12(2)9-11)18-17-19-16(21)15(22-17)10-13-5-4-8-20(13)3/h4-10H,1-3H3,(H,18,19,21)/b15-10-.
What are the key properties of (5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 311.41 g/mol, XLogP of 3.53, 2 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-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135628212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).