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

C13H9FN2O5S3 — CID 4515416

IUPAC2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
SMILESO=C1N=c2ccc(F)cc2=C1c1sc(=S)n(CCS(=O)(=O)O)c1O
InChIInChI=1S/C13H9FN2O5S3/c14-6-1-2-8-7(5-6)9(11(17)15-8)10-12(18)16(13(22)23-10)3-4-24(19,20)21/h1-2,5,18H,3-4H2,(H,19,20,21)
InChIKeyVUGOLYMFMHJMCV-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.37
Rot. Bonds4

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

2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid (PubChem CID 4515416) has the molecular formula C13H9FN2O5S3 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
PubChem CID4515416
Molecular FormulaC13H9FN2O5S3
Molecular Weight388.42 g/mol
Exact Mass387.97
IUPAC Name2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
SMILESO=C1N=c2ccc(F)cc2=C1c1sc(=S)n(CCS(=O)(=O)O)c1O
InChIInChI=1S/C13H9FN2O5S3/c14-6-1-2-8-7(5-6)9(11(17)15-8)10-12(18)16(13(22)23-10)3-4-24(19,20)21/h1-2,5,18H,3-4H2,(H,19,20,21)
InChIKeyVUGOLYMFMHJMCV-UHFFFAOYSA-N
XLogP0.37
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'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]ethanesulfonic acid?
The IUPAC name of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid (CID 4515416) is 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid is O=C1N=c2ccc(F)cc2=C1c1sc(=S)n(CCS(=O)(=O)O)c1O.
What is the InChIKey of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The InChIKey is VUGOLYMFMHJMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5S3/c14-6-1-2-8-7(5-6)9(11(17)15-8)10-12(18)16(13(22)23-10)3-4-24(19,20)21/h1-2,5,18H,3-4H2,(H,19,20,21).
What are the key properties of 2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
2-[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid has a molecular weight of 388.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]ethanesulfonic acid is sourced from PubChem (CID 4515416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).