2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C14H12N2O8S — CID 126130215

IUPAC2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C14H12N2O8S/c1-23-9-5-10(24-2)8(16(21)22)3-7(9)4-11-13(19)15(6-12(17)18)14(20)25-11/h3-5H,6H2,1-2H3,(H,17,18)/b11-4+
InChIKeyIZCDNJBQLZDDDO-NYYWCZLTSA-N
MW368.32 g/mol
LogP1.73
Rot. Bonds6

About 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126130215) has the molecular formula C14H12N2O8S and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126130215
Molecular FormulaC14H12N2O8S
Molecular Weight368.32 g/mol
Exact Mass368.03
IUPAC Name2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C14H12N2O8S/c1-23-9-5-10(24-2)8(16(21)22)3-7(9)4-11-13(19)15(6-12(17)18)14(20)25-11/h3-5H,6H2,1-2H3,(H,17,18)/b11-4+
InChIKeyIZCDNJBQLZDDDO-NYYWCZLTSA-N
XLogP1.73
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126137846
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126226909
(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154719
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144300
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-[(5Z)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 158817313
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1317593
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665765
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1305962

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126130215) is 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is IZCDNJBQLZDDDO-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H12N2O8S/c1-23-9-5-10(24-2)8(16(21)22)3-7(9)4-11-13(19)15(6-12(17)18)14(20)25-11/h3-5H,6H2,1-2H3,(H,17,18)/b11-4+.
What are the key properties of 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 368.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126130215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).