1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea

C15H12BrFN4OS — CID 86654970

IUPAC1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(F)c(Br)cc(-c3ccccn3)c2s1
InChIInChI=1S/C15H12BrFN4OS/c1-2-18-14(22)21-15-20-12-11(17)9(16)7-8(13(12)23-15)10-5-3-4-6-19-10/h3-7H,2H2,1H3,(H2,18,20,21,22)
InChIKeyNTOJIOHQWXXHLW-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.40
Rot. Bonds3

About 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea

1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea (PubChem CID 86654970) has the molecular formula C15H12BrFN4OS and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
PubChem CID86654970
Molecular FormulaC15H12BrFN4OS
Molecular Weight395.26 g/mol
Exact Mass393.99
IUPAC Name1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(F)c(Br)cc(-c3ccccn3)c2s1
InChIInChI=1S/C15H12BrFN4OS/c1-2-18-14(22)21-15-20-12-11(17)9(16)7-8(13(12)23-15)10-5-3-4-6-19-10/h3-7H,2H2,1H3,(H2,18,20,21,22)
InChIKeyNTOJIOHQWXXHLW-UHFFFAOYSA-N
XLogP4.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
The IUPAC name of 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea (CID 86654970) is 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea.
What is the SMILES notation for 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
The canonical SMILES for 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea is CCNC(=O)Nc1nc2c(F)c(Br)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
The InChIKey is NTOJIOHQWXXHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4OS/c1-2-18-14(22)21-15-20-12-11(17)9(16)7-8(13(12)23-15)10-5-3-4-6-19-10/h3-7H,2H2,1H3,(H2,18,20,21,22).
What are the key properties of 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea has a molecular weight of 395.26 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea is sourced from PubChem (CID 86654970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).