(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C23H22N4OS — CID 137080065

IUPAC(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)S2)cc1
InChIInChI=1S/C23H22N4OS/c1-14-5-7-19(8-6-14)25-23-26-22(28)20(29-23)13-18-12-16(3)27(17(18)4)21-11-15(2)9-10-24-21/h5-13H,1-4H3,(H,25,26,28)/b20-13+
InChIKeyHTJMTKZNHHKDCK-DEDYPNTBSA-N
MW402.52 g/mol
LogP5.00
Rot. Bonds3

About (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080065) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137080065
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)S2)cc1
InChIInChI=1S/C23H22N4OS/c1-14-5-7-19(8-6-14)25-23-26-22(28)20(29-23)13-18-12-16(3)27(17(18)4)21-11-15(2)9-10-24-21/h5-13H,1-4H3,(H,25,26,28)/b20-13+
InChIKeyHTJMTKZNHHKDCK-DEDYPNTBSA-N
XLogP5.00
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135445025
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136689327
(5Z)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034607
(5Z)-2-(3,4-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021039
(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137069615
(5Z)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137044322
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137050751
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126248287
(5Z)-2-(4-bromophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137108063
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136849028
(5Z)-2-(4-fluorophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136713868
(5Z)-2-(4-ethoxyphenyl)imino-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137034693

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137080065) is (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)S2)cc1.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is HTJMTKZNHHKDCK-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-14-5-7-19(8-6-14)25-23-26-22(28)20(29-23)13-18-12-16(3)27(17(18)4)21-11-15(2)9-10-24-21/h5-13H,1-4H3,(H,25,26,28)/b20-13+.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 402.52 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).