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

C17H13N3O3S — CID 135523291

IUPAC2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C17H13N3O3S/c1-11-5-7-13(8-6-11)18-17-19-16(21)15(24-17)10-12-3-2-4-14(9-12)20(22)23/h2-10H,1H3,(H,18,19,21)
InChIKeyYMHHOEBZTSDMLA-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.79
Rot. Bonds3

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

2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135523291) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135523291
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C17H13N3O3S/c1-11-5-7-13(8-6-11)18-17-19-16(21)15(24-17)10-12-3-2-4-14(9-12)20(22)23/h2-10H,1H3,(H,18,19,21)
InChIKeyYMHHOEBZTSDMLA-UHFFFAOYSA-N
XLogP3.79
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
[3-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzenesulfonate
CID 137020679
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312
(NE)-4-methyl-N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 171982869
(5E)-2-(3-hydroxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135555405
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
methyl 2-hydroxy-5-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137175152
(5Z)-2-(4-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770906
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135523291) is 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YMHHOEBZTSDMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-11-5-7-13(8-6-11)18-17-19-16(21)15(24-17)10-12-3-2-4-14(9-12)20(22)23/h2-10H,1H3,(H,18,19,21).
What are the key properties of 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 339.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).