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

C11H8N2O4S2 — CID 1351962

IUPAC5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)SC1=S
InChIInChI=1S/C11H8N2O4S2/c1-12-10(15)8(19-11(12)18)5-6-3-2-4-7(9(6)14)13(16)17/h2-5,14H,1H3
InChIKeyDYPMEUSUFWXBDB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.13
Rot. Bonds2

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

5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1351962) has the molecular formula C11H8N2O4S2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1351962
Molecular FormulaC11H8N2O4S2
Molecular Weight296.33 g/mol
Exact Mass295.99
IUPAC Name5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)SC1=S
InChIInChI=1S/C11H8N2O4S2/c1-12-10(15)8(19-11(12)18)5-6-3-2-4-7(9(6)14)13(16)17/h2-5,14H,1H3
InChIKeyDYPMEUSUFWXBDB-UHFFFAOYSA-N
XLogP2.13
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-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

(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870227
(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363308
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713682
(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353541
(5Z)-3-methyl-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312914
ethyl 2-[(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266769
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(2-nitroanilino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713027
(5Z)-2-amino-5-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 6260214
(5Z)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126223661
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
2-nitro-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2244225

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1351962) is 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)SC1=S.
What is the InChIKey of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DYPMEUSUFWXBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S2/c1-12-10(15)8(19-11(12)18)5-6-3-2-4-7(9(6)14)13(16)17/h2-5,14H,1H3.
What are the key properties of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 296.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1351962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).