2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

C22H16N2O5S — CID 39967011

IUPAC2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1cccc(-c2nc(/C=C3/C(=O)N(CC(=O)O)C(=O)c4ccccc43)cs2)c1
InChIInChI=1S/C22H16N2O5S/c1-29-15-6-4-5-13(9-15)20-23-14(12-30-20)10-18-16-7-2-3-8-17(16)21(27)24(22(18)28)11-19(25)26/h2-10,12H,11H2,1H3,(H,25,26)/b18-10+
InChIKeyNGAJXBVVEWUSJV-VCHYOVAHSA-N
MW420.45 g/mol
LogP3.43
Rot. Bonds5

About 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid

2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (PubChem CID 39967011) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
PubChem CID39967011
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Name2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
SMILESCOc1cccc(-c2nc(/C=C3/C(=O)N(CC(=O)O)C(=O)c4ccccc43)cs2)c1
InChIInChI=1S/C22H16N2O5S/c1-29-15-6-4-5-13(9-15)20-23-14(12-30-20)10-18-16-7-2-3-8-17(16)21(27)24(22(18)28)11-19(25)26/h2-10,12H,11H2,1H3,(H,25,26)/b18-10+
InChIKeyNGAJXBVVEWUSJV-VCHYOVAHSA-N
XLogP3.43
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 78801450
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 51173526
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
1,3-dimethyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 39973884
2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 55570324
N-[2-[4-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]acetamide
CID 9344065

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid (CID 39967011) is 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is COc1cccc(-c2nc(/C=C3/C(=O)N(CC(=O)O)C(=O)c4ccccc43)cs2)c1.
What is the InChIKey of 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
The InChIKey is NGAJXBVVEWUSJV-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-29-15-6-4-5-13(9-15)20-23-14(12-30-20)10-18-16-7-2-3-8-17(16)21(27)24(22(18)28)11-19(25)26/h2-10,12H,11H2,1H3,(H,25,26)/b18-10+.
What are the key properties of 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid?
2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid has a molecular weight of 420.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 39967011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).