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

C11H8N2O5S2 — CID 2844824

IUPAC5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)NC2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O5S2/c1-18-6-2-5(9(14)7(4-6)13(16)17)3-8-10(15)12-11(19)20-8/h2-4,14H,1H3,(H,12,15,19)
InChIKeyNGEBAOCKDPCGCZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.80
Rot. Bonds3

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

5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2844824) has the molecular formula C11H8N2O5S2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2844824
Molecular FormulaC11H8N2O5S2
Molecular Weight312.33 g/mol
Exact Mass311.99
IUPAC Name5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)NC2=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O5S2/c1-18-6-2-5(9(14)7(4-6)13(16)17)3-8-10(15)12-11(19)20-8/h2-4,14H,1H3,(H,12,15,19)
InChIKeyNGEBAOCKDPCGCZ-UHFFFAOYSA-N
XLogP1.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870227
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269277
(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 6889590
4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 54533504
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
(5Z)-5-[(5-hydroxy-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579907
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112
5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54514606
(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2635618

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2844824) is 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)NC2=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NGEBAOCKDPCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S2/c1-18-6-2-5(9(14)7(4-6)13(16)17)3-8-10(15)12-11(19)20-8/h2-4,14H,1H3,(H,12,15,19).
What are the key properties of 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 312.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2844824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).