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

C14H10N2O4S2 — CID 3282538

IUPAC2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C14H10N2O4S2/c1-6(13(19)20)16-12(18)10(22-14(16)21)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,18H,1H3,(H,19,20)
InChIKeyBXFMYKFWZNJOFA-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.99
Rot. Bonds3

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

2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (PubChem CID 3282538) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
PubChem CID3282538
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C14H10N2O4S2/c1-6(13(19)20)16-12(18)10(22-14(16)21)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,18H,1H3,(H,19,20)
InChIKeyBXFMYKFWZNJOFA-UHFFFAOYSA-N
XLogP0.99
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.99
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-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (CID 3282538) is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is CC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S.
What is the InChIKey of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is BXFMYKFWZNJOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c1-6(13(19)20)16-12(18)10(22-14(16)21)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 334.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]propanoic acid is sourced from PubChem (CID 3282538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).