5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione

C12H6BrFN2O2S — CID 61357357

IUPAC5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cscn2)c2cc(F)c(Br)cc21
InChIInChI=1S/C12H6BrFN2O2S/c13-8-1-7-10(2-9(8)14)16(12(18)11(7)17)3-6-4-19-5-15-6/h1-2,4-5H,3H2
InChIKeyILIKWRHKISDMAS-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.77
Rot. Bonds2

About 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione

5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione (PubChem CID 61357357) has the molecular formula C12H6BrFN2O2S and a molecular weight of 341.16 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
PubChem CID61357357
Molecular FormulaC12H6BrFN2O2S
Molecular Weight341.16 g/mol
Exact Mass339.93
IUPAC Name5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cscn2)c2cc(F)c(Br)cc21
InChIInChI=1S/C12H6BrFN2O2S/c13-8-1-7-10(2-9(8)14)16(12(18)11(7)17)3-6-4-19-5-15-6/h1-2,4-5H,3H2
InChIKeyILIKWRHKISDMAS-UHFFFAOYSA-N
XLogP2.77
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione (CID 61357357) is 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione is O=C1C(=O)N(Cc2cscn2)c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione?
The InChIKey is ILIKWRHKISDMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O2S/c13-8-1-7-10(2-9(8)14)16(12(18)11(7)17)3-6-4-19-5-15-6/h1-2,4-5H,3H2.
What are the key properties of 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione?
5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione has a molecular weight of 341.16 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 61357357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).