(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

C11H7N3O5S — CID 154791244

IUPAC(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)S1
InChIInChI=1S/C11H7N3O5S/c12-11-13-10(15)8(20-11)3-5-1-6(14(16)17)9-7(2-5)18-4-19-9/h1-3H,4H2,(H2,12,13,15)/b8-3-
InChIKeyJUXZIBVSXMCMHC-BAQGIRSFSA-N
MW293.26 g/mol
LogP1.46
Rot. Bonds2

About (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 154791244) has the molecular formula C11H7N3O5S and a molecular weight of 293.26 g/mol. Its IUPAC name is (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID154791244
Molecular FormulaC11H7N3O5S
Molecular Weight293.26 g/mol
Exact Mass293.01
IUPAC Name(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)S1
InChIInChI=1S/C11H7N3O5S/c12-11-13-10(15)8(20-11)3-5-1-6(14(16)17)9-7(2-5)18-4-19-9/h1-3H,4H2,(H2,12,13,15)/b8-3-
InChIKeyJUXZIBVSXMCMHC-BAQGIRSFSA-N
XLogP1.46
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
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'}

Analyze (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376614
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 86206726
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
(5Z)-5-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 173294551
5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171129785
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
(5E)-2-imino-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 138376656
5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione
CID 30619595

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 154791244) is (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)S1.
What is the InChIKey of (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JUXZIBVSXMCMHC-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H7N3O5S/c12-11-13-10(15)8(20-11)3-5-1-6(14(16)17)9-7(2-5)18-4-19-9/h1-3H,4H2,(H2,12,13,15)/b8-3-.
What are the key properties of (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 293.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 154791244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).