2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C17H15N3O3S — CID 135488526

IUPAC2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)C(Cc3cccc([N+](=O)[O-])c3)S2)c1
InChIInChI=1S/C17H15N3O3S/c1-11-4-2-6-13(8-11)18-17-19-16(21)15(24-17)10-12-5-3-7-14(9-12)20(22)23/h2-9,15H,10H2,1H3,(H,18,19,21)
InChIKeyJQEYDMDMXFJSMF-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one

2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135488526) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135488526
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)C(Cc3cccc([N+](=O)[O-])c3)S2)c1
InChIInChI=1S/C17H15N3O3S/c1-11-4-2-6-13(8-11)18-17-19-16(21)15(24-17)10-12-5-3-7-14(9-12)20(22)23/h2-9,15H,10H2,1H3,(H,18,19,21)
InChIKeyJQEYDMDMXFJSMF-UHFFFAOYSA-N
XLogP3.37
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 135488526) is 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)C(Cc3cccc([N+](=O)[O-])c3)S2)c1.
What is the InChIKey of 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is JQEYDMDMXFJSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-4-2-6-13(8-11)18-17-19-16(21)15(24-17)10-12-5-3-7-14(9-12)20(22)23/h2-9,15H,10H2,1H3,(H,18,19,21).
What are the key properties of 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 341.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135488526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).