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

C11H9N3O5S — CID 171128980

IUPAC5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)S1
InChIInChI=1S/C11H9N3O5S/c1-19-7-3-5(2-6(9(7)15)14(17)18)4-8-10(16)13-11(12)20-8/h2-4,15H,1H3,(H2,12,13,16)
InChIKeyATLBYVIPVJMCPD-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.45
Rot. Bonds3

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

5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128980) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171128980
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)S1
InChIInChI=1S/C11H9N3O5S/c1-19-7-3-5(2-6(9(7)15)14(17)18)4-8-10(16)13-11(12)20-8/h2-4,15H,1H3,(H2,12,13,16)
InChIKeyATLBYVIPVJMCPD-UHFFFAOYSA-N
XLogP1.45
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
2-amino-1,3-thiazol-4-one;(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 160718981
(5Z)-2-imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777687
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130823
2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171130002
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 154791244
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815085
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128980) is 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)S1.
What is the InChIKey of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is ATLBYVIPVJMCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-19-7-3-5(2-6(9(7)15)14(17)18)4-8-10(16)13-11(12)20-8/h2-4,15H,1H3,(H2,12,13,16).
What are the key properties of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 295.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).