5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one

C23H16F3NOS — CID 54439544

IUPAC5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
SMILESC/N=C1\SC(=Cc2cccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3NOS/c1-27-22-20(16-9-5-10-17(12-16)23(24,25)26)21(28)19(29-22)13-15-8-4-7-14-6-2-3-11-18(14)15/h2-13,20H,1H3/b19-13?,27-22-
InChIKeyWNCMXKSDMWLXLM-AROBRUFESA-N
MW411.45 g/mol
LogP6.33
Rot. Bonds2

About 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one

5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one (PubChem CID 54439544) has the molecular formula C23H16F3NOS and a molecular weight of 411.45 g/mol. Its IUPAC name is 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one.

Molecular Properties

Compound Name5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
PubChem CID54439544
Molecular FormulaC23H16F3NOS
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one
SMILESC/N=C1\SC(=Cc2cccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3NOS/c1-27-22-20(16-9-5-10-17(12-16)23(24,25)26)21(28)19(29-22)13-15-8-4-7-14-6-2-3-11-18(14)15/h2-13,20H,1H3/b19-13?,27-22-
InChIKeyWNCMXKSDMWLXLM-AROBRUFESA-N
XLogP6.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The IUPAC name of 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one (CID 54439544) is 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one.
What is the SMILES notation for 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The canonical SMILES for 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one is C/N=C1\SC(=Cc2cccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
The InChIKey is WNCMXKSDMWLXLM-AROBRUFESA-N. The full InChI is InChI=1S/C23H16F3NOS/c1-27-22-20(16-9-5-10-17(12-16)23(24,25)26)21(28)19(29-22)13-15-8-4-7-14-6-2-3-11-18(14)15/h2-13,20H,1H3/b19-13?,27-22-.
What are the key properties of 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one?
5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one has a molecular weight of 411.45 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylimino-2-(naphthalen-1-ylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiolan-3-one is sourced from PubChem (CID 54439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).