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

C17H12F3NO4S — CID 46907096

IUPAC(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C17H12F3NO4S/c18-17(19,20)16(24,25)9-21-14(22)13(26-15(21)23)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8,24-25H,9H2/b13-8-
InChIKeyXRXHONARBOYNHW-JYRVWZFOSA-N
MW383.35 g/mol
LogP3.12
Rot. Bonds3

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

(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907096) has the molecular formula C17H12F3NO4S and a molecular weight of 383.35 g/mol. Its IUPAC name is (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907096
Molecular FormulaC17H12F3NO4S
Molecular Weight383.35 g/mol
Exact Mass383.04
IUPAC Name(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C17H12F3NO4S/c18-17(19,20)16(24,25)9-21-14(22)13(26-15(21)23)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8,24-25H,9H2/b13-8-
InChIKeyXRXHONARBOYNHW-JYRVWZFOSA-N
XLogP3.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (CID 46907096) is (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3ccccc3c2)C(=O)N1CC(O)(O)C(F)(F)F.
What is the InChIKey of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XRXHONARBOYNHW-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12F3NO4S/c18-17(19,20)16(24,25)9-21-14(22)13(26-15(21)23)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8,24-25H,9H2/b13-8-.
What are the key properties of (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 383.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(naphthalen-2-ylmethylidene)-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).