4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione

C16H15FN2O2S2 — CID 130209682

IUPAC4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
SMILESOCc1ccc(F)cc1C1(O)CSC(=S)N1Cc1cccnc1
InChIInChI=1S/C16H15FN2O2S2/c17-13-4-3-12(9-20)14(6-13)16(21)10-23-15(22)19(16)8-11-2-1-5-18-7-11/h1-7,20-21H,8-10H2
InChIKeyMREHNBMTMHRCFP-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.39
Rot. Bonds4

About 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione

4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione (PubChem CID 130209682) has the molecular formula C16H15FN2O2S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
PubChem CID130209682
Molecular FormulaC16H15FN2O2S2
Molecular Weight350.44 g/mol
Exact Mass350.06
IUPAC Name4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione
SMILESOCc1ccc(F)cc1C1(O)CSC(=S)N1Cc1cccnc1
InChIInChI=1S/C16H15FN2O2S2/c17-13-4-3-12(9-20)14(6-13)16(21)10-23-15(22)19(16)8-11-2-1-5-18-7-11/h1-7,20-21H,8-10H2
InChIKeyMREHNBMTMHRCFP-UHFFFAOYSA-N
XLogP2.39
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The IUPAC name of 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione (CID 130209682) is 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione is OCc1ccc(F)cc1C1(O)CSC(=S)N1Cc1cccnc1.
What is the InChIKey of 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
The InChIKey is MREHNBMTMHRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S2/c17-13-4-3-12(9-20)14(6-13)16(21)10-23-15(22)19(16)8-11-2-1-5-18-7-11/h1-7,20-21H,8-10H2.
What are the key properties of 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione?
4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione has a molecular weight of 350.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(hydroxymethyl)phenyl]-4-hydroxy-3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 130209682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).