2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C18H15N3O4S — CID 135414153

IUPAC2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc([N+](=O)[O-])c(O)c3)S2)c1
InChIInChI=1S/C18H15N3O4S/c1-10-5-11(2)7-13(6-10)19-18-20-17(23)16(26-18)9-12-3-4-14(21(24)25)15(22)8-12/h3-9,22H,1-2H3,(H,19,20,23)
InChIKeyNDWJTMRJQVFWIE-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.81
Rot. Bonds3

About 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135414153) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135414153
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc([N+](=O)[O-])c(O)c3)S2)c1
InChIInChI=1S/C18H15N3O4S/c1-10-5-11(2)7-13(6-10)19-18-20-17(23)16(26-18)9-12-3-4-14(21(24)25)15(22)8-12/h3-9,22H,1-2H3,(H,19,20,23)
InChIKeyNDWJTMRJQVFWIE-UHFFFAOYSA-N
XLogP3.81
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135960933
2-(3,5-dimethylphenyl)imino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527338
(5Z)-5-[(4-chlorophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135957458
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136844863
5-[(4-bromophenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500656
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135810389
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766067
2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135452175
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841223

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135414153) is 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2/NC(=O)C(=Cc3ccc([N+](=O)[O-])c(O)c3)S2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NDWJTMRJQVFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-10-5-11(2)7-13(6-10)19-18-20-17(23)16(26-18)9-12-3-4-14(21(24)25)15(22)8-12/h3-9,22H,1-2H3,(H,19,20,23).
What are the key properties of 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 369.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135414153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).