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

C13H10N2O5S3 — CID 4515349

IUPAC2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
SMILESO=C1N=c2ccccc2=C1c1sc(=S)n(CCS(=O)(=O)O)c1O
InChIInChI=1S/C13H10N2O5S3/c16-11-9(7-3-1-2-4-8(7)14-11)10-12(17)15(13(21)22-10)5-6-23(18,19)20/h1-4,17H,5-6H2,(H,18,19,20)
InChIKeyHXLFLPNYHJAUFJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.23
Rot. Bonds4

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

2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid (PubChem CID 4515349) has the molecular formula C13H10N2O5S3 and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
PubChem CID4515349
Molecular FormulaC13H10N2O5S3
Molecular Weight370.43 g/mol
Exact Mass369.98
IUPAC Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid
SMILESO=C1N=c2ccccc2=C1c1sc(=S)n(CCS(=O)(=O)O)c1O
InChIInChI=1S/C13H10N2O5S3/c16-11-9(7-3-1-2-4-8(7)14-11)10-12(17)15(13(21)22-10)5-6-23(18,19)20/h1-4,17H,5-6H2,(H,18,19,20)
InChIKeyHXLFLPNYHJAUFJ-UHFFFAOYSA-N
XLogP0.23
TPSA108.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.23
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-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid (CID 4515349) is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid is O=C1N=c2ccccc2=C1c1sc(=S)n(CCS(=O)(=O)O)c1O.
What is the InChIKey of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
The InChIKey is HXLFLPNYHJAUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S3/c16-11-9(7-3-1-2-4-8(7)14-11)10-12(17)15(13(21)22-10)5-6-23(18,19)20/h1-4,17H,5-6H2,(H,18,19,20).
What are the key properties of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid?
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid has a molecular weight of 370.43 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 4515349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).