2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid

C17H12FNO2S2 — CID 21409143

IUPAC2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
SMILESO=C(O)C(S)(c1ccc(F)cc1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H12FNO2S2/c18-13-8-6-12(7-9-13)17(22,16(20)21)15-19-10-14(23-15)11-4-2-1-3-5-11/h1-10,22H,(H,20,21)
InChIKeyUIKNJBQMVYHLTL-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.21
Rot. Bonds4

About 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid

2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid (PubChem CID 21409143) has the molecular formula C17H12FNO2S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
PubChem CID21409143
Molecular FormulaC17H12FNO2S2
Molecular Weight345.42 g/mol
Exact Mass345.03
IUPAC Name2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid
SMILESO=C(O)C(S)(c1ccc(F)cc1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H12FNO2S2/c18-13-8-6-12(7-9-13)17(22,16(20)21)15-19-10-14(23-15)11-4-2-1-3-5-11/h1-10,22H,(H,20,21)
InChIKeyUIKNJBQMVYHLTL-UHFFFAOYSA-N
XLogP4.21
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid (CID 21409143) is 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid is O=C(O)C(S)(c1ccc(F)cc1)c1ncc(-c2ccccc2)s1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
The InChIKey is UIKNJBQMVYHLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S2/c18-13-8-6-12(7-9-13)17(22,16(20)21)15-19-10-14(23-15)11-4-2-1-3-5-11/h1-10,22H,(H,20,21).
What are the key properties of 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid?
2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid has a molecular weight of 345.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)-2-sulfanylacetic acid is sourced from PubChem (CID 21409143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).