2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

C16H13N3OS — CID 135461464

IUPAC2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3ccncc3)S2)cc1
InChIInChI=1S/C16H13N3OS/c1-11-2-4-13(5-3-11)18-16-19-15(20)14(21-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)
InChIKeyQQFAVXVMLJOBNJ-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.28
Rot. Bonds2

About 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135461464) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135461464
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3ccncc3)S2)cc1
InChIInChI=1S/C16H13N3OS/c1-11-2-4-13(5-3-11)18-16-19-15(20)14(21-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20)
InChIKeyQQFAVXVMLJOBNJ-UHFFFAOYSA-N
XLogP3.28
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.28
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-(4-bromophenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135504595
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5E)-2-(4-methylphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137080237
4-[[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135886653
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
(NZ)-4-methyl-N-[4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135659588
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5E)-2-(4-methylphenyl)imino-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080635

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (CID 135461464) is 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)C(=Cc3ccncc3)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is QQFAVXVMLJOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-11-2-4-13(5-3-11)18-16-19-15(20)14(21-16)10-12-6-8-17-9-7-12/h2-10H,1H3,(H,18,19,20).
What are the key properties of 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 295.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135461464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).