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

C17H13NO5S — CID 10831218

IUPAC2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc2cc(/C=C3\SC(=O)N(CC(=O)O)C3=O)ccc2c1
InChIInChI=1S/C17H13NO5S/c1-23-13-5-4-11-6-10(2-3-12(11)8-13)7-14-16(21)18(9-15(19)20)17(22)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-7-
InChIKeyAOYYVPGUQHEOCA-AUWJEWJLSA-N
MW343.36 g/mol
LogP2.97
Rot. Bonds4

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

2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 10831218) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID10831218
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc2cc(/C=C3\SC(=O)N(CC(=O)O)C3=O)ccc2c1
InChIInChI=1S/C17H13NO5S/c1-23-13-5-4-11-6-10(2-3-12(11)8-13)7-14-16(21)18(9-15(19)20)17(22)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-7-
InChIKeyAOYYVPGUQHEOCA-AUWJEWJLSA-N
XLogP2.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5Z)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 158817313
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163891595
3-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632301
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 135357282
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 10831218) is 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1ccc2cc(/C=C3\SC(=O)N(CC(=O)O)C3=O)ccc2c1.
What is the InChIKey of 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AOYYVPGUQHEOCA-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-23-13-5-4-11-6-10(2-3-12(11)8-13)7-14-16(21)18(9-15(19)20)17(22)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-7-.
What are the key properties of 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 343.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 10831218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).