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

C16H12N2O6S2 — CID 3811953

IUPAC2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C16H12N2O6S2/c19-10(20)6-5-9(15(23)24)18-14(22)12(26-16(18)25)11-7-3-1-2-4-8(7)17-13(11)21/h1-4,9,22H,5-6H2,(H,19,20)(H,23,24)
InChIKeyRXOSCVWJFRVBKK-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.83
Rot. Bonds6

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

2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid (PubChem CID 3811953) has the molecular formula C16H12N2O6S2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid
PubChem CID3811953
Molecular FormulaC16H12N2O6S2
Molecular Weight392.41 g/mol
Exact Mass392.01
IUPAC Name2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)n1c(O)c(C2=c3ccccc3=NC2=O)sc1=S
InChIInChI=1S/C16H12N2O6S2/c19-10(20)6-5-9(15(23)24)18-14(22)12(26-16(18)25)11-7-3-1-2-4-8(7)17-13(11)21/h1-4,9,22H,5-6H2,(H,19,20)(H,23,24)
InChIKeyRXOSCVWJFRVBKK-UHFFFAOYSA-N
XLogP0.83
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]pentanedioic acid?
The IUPAC name of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid (CID 3811953) is 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid?
The canonical SMILES for 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid is O=C(O)CCC(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]pentanedioic acid?
The InChIKey is RXOSCVWJFRVBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6S2/c19-10(20)6-5-9(15(23)24)18-14(22)12(26-16(18)25)11-7-3-1-2-4-8(7)17-13(11)21/h1-4,9,22H,5-6H2,(H,19,20)(H,23,24).
What are the key properties of 2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid?
2-[4-hydroxy-5-(2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]pentanedioic acid has a molecular weight of 392.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 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]pentanedioic acid is sourced from PubChem (CID 3811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).