methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C18H15NO5S — CID 124643051

IUPACmethyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O
InChIInChI=1S/C18H15NO5S/c1-23-14-8-7-11-5-3-4-6-12(11)13(14)9-15-17(21)19(18(22)25-15)10-16(20)24-2/h3-9H,10H2,1-2H3/b15-9+
InChIKeyILLKWJSISMYGQJ-OQLLNIDSSA-N
MW357.39 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124643051) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID124643051
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Namemethyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O
InChIInChI=1S/C18H15NO5S/c1-23-14-8-7-11-5-3-4-6-12(11)13(14)9-15-17(21)19(18(22)25-15)10-16(20)24-2/h3-9H,10H2,1-2H3/b15-9+
InChIKeyILLKWJSISMYGQJ-OQLLNIDSSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-butan-2-yl] 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126215460
2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126371579
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667885
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126232799
2-[(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)acetamide
CID 126221101
[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209408
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126279560
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147880
propan-2-yl 2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642152
N-(4-methoxyphenyl)-2-[(5E)-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126252497
2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126179214
(5Z)-3-amino-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 101000075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124643051) is methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2c(OC)ccc3ccccc23)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ILLKWJSISMYGQJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-23-14-8-7-11-5-3-4-6-12(11)13(14)9-15-17(21)19(18(22)25-15)10-16(20)24-2/h3-9H,10H2,1-2H3/b15-9+.
What are the key properties of methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 357.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124643051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).