2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C13H7FN2O4S2 — CID 1302409

IUPAC2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S
InChIInChI=1S/C13H7FN2O4S2/c14-5-1-2-7-6(3-5)9(11(19)15-7)10-12(20)16(4-8(17)18)13(21)22-10/h1-3,20H,4H2,(H,17,18)
InChIKeyZOZAXPGGFUPGME-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.57
Rot. Bonds3

About 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 1302409) has the molecular formula C13H7FN2O4S2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID1302409
Molecular FormulaC13H7FN2O4S2
Molecular Weight338.34 g/mol
Exact Mass337.98
IUPAC Name2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S
InChIInChI=1S/C13H7FN2O4S2/c14-5-1-2-7-6(3-5)9(11(19)15-7)10-12(20)16(4-8(17)18)13(21)22-10/h1-3,20H,4H2,(H,17,18)
InChIKeyZOZAXPGGFUPGME-UHFFFAOYSA-N
XLogP0.57
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 1302409) is 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is O=C(O)Cn1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S.
What is the InChIKey of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is ZOZAXPGGFUPGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O4S2/c14-5-1-2-7-6(3-5)9(11(19)15-7)10-12(20)16(4-8(17)18)13(21)22-10/h1-3,20H,4H2,(H,17,18).
What are the key properties of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 338.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 1302409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).