5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one

C11H5BrN2O2S2 — CID 135700002

IUPAC5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=O)[nH]c1S
InChIInChI=1S/C11H5BrN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(17)14-11(16)18-8/h1-3,17H,(H,14,16)
InChIKeyHSJPYNVAFBWYBE-UHFFFAOYSA-N
MW341.21 g/mol
LogP0.85
Rot. Bonds1

About 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one

5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one (PubChem CID 135700002) has the molecular formula C11H5BrN2O2S2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one
PubChem CID135700002
Molecular FormulaC11H5BrN2O2S2
Molecular Weight341.21 g/mol
Exact Mass339.90
IUPAC Name5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(=O)[nH]c1S
InChIInChI=1S/C11H5BrN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(17)14-11(16)18-8/h1-3,17H,(H,14,16)
InChIKeyHSJPYNVAFBWYBE-UHFFFAOYSA-N
XLogP0.85
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one?
The IUPAC name of 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one (CID 135700002) is 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one is O=C1N=c2ccc(Br)cc2=C1c1sc(=O)[nH]c1S.
What is the InChIKey of 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one?
The InChIKey is HSJPYNVAFBWYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O2S2/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(17)14-11(16)18-8/h1-3,17H,(H,14,16).
What are the key properties of 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one?
5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one has a molecular weight of 341.21 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-oxoindol-3-yl)-4-sulfanyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 135700002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).