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

C17H12FNO2S2 — CID 21408636

IUPAC2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ncc(-c2ccc(-c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C17H12FNO2S2/c18-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14-9-19-16(23-14)15(22)17(20)21/h1-9,15,22H,(H,20,21)
InChIKeyCOYXJFIIUBPUIM-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.67
Rot. Bonds4

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

2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid (PubChem CID 21408636) has the molecular formula C17H12FNO2S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid
PubChem CID21408636
Molecular FormulaC17H12FNO2S2
Molecular Weight345.42 g/mol
Exact Mass345.03
IUPAC Name2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid
SMILESO=C(O)C(S)c1ncc(-c2ccc(-c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C17H12FNO2S2/c18-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14-9-19-16(23-14)15(22)17(20)21/h1-9,15,22H,(H,20,21)
InChIKeyCOYXJFIIUBPUIM-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid (CID 21408636) is 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid is O=C(O)C(S)c1ncc(-c2ccc(-c3ccc(F)cc3)cc2)s1.
What is the InChIKey of 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is COYXJFIIUBPUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S2/c18-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14-9-19-16(23-14)15(22)17(20)21/h1-9,15,22H,(H,20,21).
What are the key properties of 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid?
2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 345.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-fluorophenyl)phenyl]-1,3-thiazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 21408636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).