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

C17H16N2O4S2 — CID 3322045

IUPAC2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C17H16N2O4S2/c1-8(2)7-11(16(22)23)19-15(21)13(25-17(19)24)12-9-5-3-4-6-10(9)18-14(12)20/h3-6,8,11,21H,7H2,1-2H3,(H,22,23)
InChIKeyOLVPSBGVYIEILY-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.02
Rot. Bonds5

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

2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid (PubChem CID 3322045) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid
PubChem CID3322045
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C17H16N2O4S2/c1-8(2)7-11(16(22)23)19-15(21)13(25-17(19)24)12-9-5-3-4-6-10(9)18-14(12)20/h3-6,8,11,21H,7H2,1-2H3,(H,22,23)
InChIKeyOLVPSBGVYIEILY-UHFFFAOYSA-N
XLogP2.02
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.02
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]-4-methylpentanoic acid?
The IUPAC name of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid (CID 3322045) is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid is CC(C)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]-4-methylpentanoic acid?
The InChIKey is OLVPSBGVYIEILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-8(2)7-11(16(22)23)19-15(21)13(25-17(19)24)12-9-5-3-4-6-10(9)18-14(12)20/h3-6,8,11,21H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid?
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylpentanoic acid has a molecular weight of 376.46 g/mol, XLogP of 2.02, 5 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]-4-methylpentanoic acid is sourced from PubChem (CID 3322045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).