(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione

C17H10F3NO3S — CID 46907027

IUPAC(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(=O)C(F)(F)F
InChIInChI=1S/C17H10F3NO3S/c18-17(19,20)14(22)9-21-15(23)13(25-16(21)24)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2/b13-8-
InChIKeyKEBDXRUERQZNID-JYRVWZFOSA-N
MW365.33 g/mol
LogP4.01
Rot. Bonds3

About (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907027) has the molecular formula C17H10F3NO3S and a molecular weight of 365.33 g/mol. Its IUPAC name is (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907027
Molecular FormulaC17H10F3NO3S
Molecular Weight365.33 g/mol
Exact Mass365.03
IUPAC Name(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(=O)C(F)(F)F
InChIInChI=1S/C17H10F3NO3S/c18-17(19,20)14(22)9-21-15(23)13(25-16(21)24)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2/b13-8-
InChIKeyKEBDXRUERQZNID-JYRVWZFOSA-N
XLogP4.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1368832
{5-[1-Naphthalen-2-yl-meth-(Z)-ylidene]-2,4-dioxo-thiazolidin-3-yl}-acetic acid
CID 10567153
CID 1549831
CID 1549831
2,4-Dioxo-5-(naphthylmethylene)-3-thiazol-idineacetic acid
CID 27409435
2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 76308360
N-hydroxy-2-[(5Z)-5-(naphthalen-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 44585571
2-[(5Z)-5-(naphthalen-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 44586094
2-[(5Z)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 44586139
(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
CID 46907025
(5Z)-5-(naphthalen-1-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
CID 46907026
(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
CID 46907094
(5Z)-4,4-dihydroxy-5-(naphthalen-1-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidin-2-one
CID 46907095

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione (CID 46907027) is (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(=O)C(F)(F)F.
What is the InChIKey of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is KEBDXRUERQZNID-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H10F3NO3S/c18-17(19,20)14(22)9-21-15(23)13(25-16(21)24)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2/b13-8-.
What are the key properties of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 365.33 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).