1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea

C10H9BrFN3OS — CID 59603072

IUPAC1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(Br)c(F)cc2s1
InChIInChI=1S/C10H9BrFN3OS/c1-2-13-9(16)15-10-14-7-3-5(11)6(12)4-8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyIBDINBYDLQQKTJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.34
Rot. Bonds2

About 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea

1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea (PubChem CID 59603072) has the molecular formula C10H9BrFN3OS and a molecular weight of 318.17 g/mol. Its IUPAC name is 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea
PubChem CID59603072
Molecular FormulaC10H9BrFN3OS
Molecular Weight318.17 g/mol
Exact Mass316.96
IUPAC Name1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(Br)c(F)cc2s1
InChIInChI=1S/C10H9BrFN3OS/c1-2-13-9(16)15-10-14-7-3-5(11)6(12)4-8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyIBDINBYDLQQKTJ-UHFFFAOYSA-N
XLogP3.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea?
The IUPAC name of 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea (CID 59603072) is 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea.
What is the SMILES notation for 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea?
The canonical SMILES for 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea is CCNC(=O)Nc1nc2cc(Br)c(F)cc2s1.
What is the InChIKey of 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea?
The InChIKey is IBDINBYDLQQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3OS/c1-2-13-9(16)15-10-14-7-3-5(11)6(12)4-8(7)17-10/h3-4H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea?
1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea has a molecular weight of 318.17 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-fluoro-1,3-benzothiazol-2-yl)-3-ethylurea is sourced from PubChem (CID 59603072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).