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

C17H15FN2O4S2 — CID 4515431

IUPAC2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S
InChIInChI=1S/C17H15FN2O4S2/c1-2-3-4-11(16(23)24)20-15(22)13(26-17(20)25)12-9-7-8(18)5-6-10(9)19-14(12)21/h5-7,11,22H,2-4H2,1H3,(H,23,24)
InChIKeyKBGSWWQCCNGBEB-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.30
Rot. Bonds6

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

2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 4515431) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
PubChem CID4515431
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Name2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(O)c(C2=c3cc(F)ccc3=NC2=O)sc1=S
InChIInChI=1S/C17H15FN2O4S2/c1-2-3-4-11(16(23)24)20-15(22)13(26-17(20)25)12-9-7-8(18)5-6-10(9)19-14(12)21/h5-7,11,22H,2-4H2,1H3,(H,23,24)
InChIKeyKBGSWWQCCNGBEB-UHFFFAOYSA-N
XLogP2.30
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.30
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]hexanoic acid?
The IUPAC name of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (CID 4515431) is 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.
What is the SMILES notation for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The canonical SMILES for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is CCCCC(C(=O)O)n1c(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]hexanoic acid?
The InChIKey is KBGSWWQCCNGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c1-2-3-4-11(16(23)24)20-15(22)13(26-17(20)25)12-9-7-8(18)5-6-10(9)19-14(12)21/h5-7,11,22H,2-4H2,1H3,(H,23,24).
What are the key properties of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 394.45 g/mol, XLogP of 2.30, 6 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]hexanoic acid is sourced from PubChem (CID 4515431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).