5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C20H13NO3S — CID 2913952

IUPAC5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc2ccccc2c1C=C1SC(=O)N(CC#C)C1=O
InChIInChI=1S/C20H13NO3S/c1-3-11-21-19(22)18(25-20(21)23)13-16-15-8-6-5-7-14(15)9-10-17(16)24-12-4-2/h1-2,5-10,13H,11-12H2
InChIKeyIQHVYIWZLMTHOP-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.52
Rot. Bonds4

About 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 2913952) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID2913952
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc2ccccc2c1C=C1SC(=O)N(CC#C)C1=O
InChIInChI=1S/C20H13NO3S/c1-3-11-21-19(22)18(25-20(21)23)13-16-15-8-6-5-7-14(15)9-10-17(16)24-12-4-2/h1-2,5-10,13H,11-12H2
InChIKeyIQHVYIWZLMTHOP-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126234888
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019540
3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2919178
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071889
5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2928303
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147880
(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126080571
(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2286969
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071454
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126235358
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126232799
methyl 2-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124643051

Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 2913952) is 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCOc1ccc2ccccc2c1C=C1SC(=O)N(CC#C)C1=O.
What is the InChIKey of 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IQHVYIWZLMTHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO3S/c1-3-11-21-19(22)18(25-20(21)23)13-16-15-8-6-5-7-14(15)9-10-17(16)24-12-4-2/h1-2,5-10,13H,11-12H2.
What are the key properties of 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 347.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2913952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).