2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C13H12FNO2S3 — CID 60708906

IUPAC2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCCSc2ccc(F)cc2)n1
InChIInChI=1S/C13H12FNO2S3/c14-9-1-3-11(4-2-9)18-5-6-19-13-15-10(8-20-13)7-12(16)17/h1-4,8H,5-7H2,(H,16,17)
InChIKeyNQZGFGGSNAIQHA-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.79
Rot. Bonds7

About 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 60708906) has the molecular formula C13H12FNO2S3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID60708906
Molecular FormulaC13H12FNO2S3
Molecular Weight329.44 g/mol
Exact Mass329.00
IUPAC Name2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCCSc2ccc(F)cc2)n1
InChIInChI=1S/C13H12FNO2S3/c14-9-1-3-11(4-2-9)18-5-6-19-13-15-10(8-20-13)7-12(16)17/h1-4,8H,5-7H2,(H,16,17)
InChIKeyNQZGFGGSNAIQHA-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 60708906) is 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCCSc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NQZGFGGSNAIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S3/c14-9-1-3-11(4-2-9)18-5-6-19-13-15-10(8-20-13)7-12(16)17/h1-4,8H,5-7H2,(H,16,17).
What are the key properties of 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 329.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 60708906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).