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

C14H9BrN2O4S2 — CID 1201129

IUPAC3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C14H9BrN2O4S2/c15-6-1-2-8-7(5-6)10(12(20)16-8)11-13(21)17(14(22)23-11)4-3-9(18)19/h1-2,5,21H,3-4H2,(H,18,19)
InChIKeyUCOYENIKGUJOCA-UHFFFAOYSA-N
MW413.27 g/mol
LogP1.58
Rot. Bonds4

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

3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (PubChem CID 1201129) has the molecular formula C14H9BrN2O4S2 and a molecular weight of 413.27 g/mol. Its IUPAC name is 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
PubChem CID1201129
Molecular FormulaC14H9BrN2O4S2
Molecular Weight413.27 g/mol
Exact Mass411.92
IUPAC Name3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S
InChIInChI=1S/C14H9BrN2O4S2/c15-6-1-2-8-7(5-6)10(12(20)16-8)11-13(21)17(14(22)23-11)4-3-9(18)19/h1-2,5,21H,3-4H2,(H,18,19)
InChIKeyUCOYENIKGUJOCA-UHFFFAOYSA-N
XLogP1.58
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 51.58
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 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (CID 1201129) is 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is O=C(O)CCn1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S.
What is the InChIKey of 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is UCOYENIKGUJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4S2/c15-6-1-2-8-7(5-6)10(12(20)16-8)11-13(21)17(14(22)23-11)4-3-9(18)19/h1-2,5,21H,3-4H2,(H,18,19).
What are the key properties of 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 413.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 1201129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).