N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine

C14H10BrFN2OS — CID 82860896

IUPACN-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Br)cc(Nc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C14H10BrFN2OS/c1-19-11-5-8(15)4-10(7-11)17-14-18-12-6-9(16)2-3-13(12)20-14/h2-7H,1H3,(H,17,18)
InChIKeyFJDNZNPRKZYCAP-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.95
Rot. Bonds3

About N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine

N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine (PubChem CID 82860896) has the molecular formula C14H10BrFN2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine
PubChem CID82860896
Molecular FormulaC14H10BrFN2OS
Molecular Weight353.22 g/mol
Exact Mass351.97
IUPAC NameN-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Br)cc(Nc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C14H10BrFN2OS/c1-19-11-5-8(15)4-10(7-11)17-14-18-12-6-9(16)2-3-13(12)20-14/h2-7H,1H3,(H,17,18)
InChIKeyFJDNZNPRKZYCAP-UHFFFAOYSA-N
XLogP4.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine (CID 82860896) is N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine is COc1cc(Br)cc(Nc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is FJDNZNPRKZYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2OS/c1-19-11-5-8(15)4-10(7-11)17-14-18-12-6-9(16)2-3-13(12)20-14/h2-7H,1H3,(H,17,18).
What are the key properties of N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine?
N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 353.22 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82860896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).