2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C12H10N2O5S — CID 135357282

IUPAC2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cn1
InChIInChI=1S/C12H10N2O5S/c1-19-9-3-2-7(5-13-9)4-8-11(17)14(6-10(15)16)12(18)20-8/h2-5H,6H2,1H3,(H,15,16)/b8-4-
InChIKeyRMODJPCUFMEPFI-YWEYNIOJSA-N
MW294.29 g/mol
LogP1.21
Rot. Bonds4

About 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 135357282) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID135357282
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cn1
InChIInChI=1S/C12H10N2O5S/c1-19-9-3-2-7(5-13-9)4-8-11(17)14(6-10(15)16)12(18)20-8/h2-5H,6H2,1H3,(H,15,16)/b8-4-
InChIKeyRMODJPCUFMEPFI-YWEYNIOJSA-N
XLogP1.21
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 10831218
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936
2-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126137846
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 135357282) is 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cn1.
What is the InChIKey of 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RMODJPCUFMEPFI-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-19-9-3-2-7(5-13-9)4-8-11(17)14(6-10(15)16)12(18)20-8/h2-5H,6H2,1H3,(H,15,16)/b8-4-.
What are the key properties of 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 294.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 135357282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).