N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide

C17H14BrFN2OS — CID 46426520

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
SMILESO=C(NCCCc1nc2ccccc2s1)c1cc(Br)ccc1F
InChIInChI=1S/C17H14BrFN2OS/c18-11-7-8-13(19)12(10-11)17(22)20-9-3-6-16-21-14-4-1-2-5-15(14)23-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,22)
InChIKeyCKNDNXAIMXDUSY-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.56
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide (PubChem CID 46426520) has the molecular formula C17H14BrFN2OS and a molecular weight of 393.28 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
PubChem CID46426520
Molecular FormulaC17H14BrFN2OS
Molecular Weight393.28 g/mol
Exact Mass392.00
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
SMILESO=C(NCCCc1nc2ccccc2s1)c1cc(Br)ccc1F
InChIInChI=1S/C17H14BrFN2OS/c18-11-7-8-13(19)12(10-11)17(22)20-9-3-6-16-21-14-4-1-2-5-15(14)23-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,22)
InChIKeyCKNDNXAIMXDUSY-UHFFFAOYSA-N
XLogP4.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
5-bromo-2-fluoro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 24694264
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-fluorobenzamide
CID 18110803
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
N-[2-(1-benzothiophen-3-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 112836987
N-[3-(1,3-benzothiazol-2-yl)propyl]pyrazine-2-carboxamide
CID 46426584
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
CID 63284457
N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38900912
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide (CID 46426520) is N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide is O=C(NCCCc1nc2ccccc2s1)c1cc(Br)ccc1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide?
The InChIKey is CKNDNXAIMXDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2OS/c18-11-7-8-13(19)12(10-11)17(22)20-9-3-6-16-21-14-4-1-2-5-15(14)23-16/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,22).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide has a molecular weight of 393.28 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide is sourced from PubChem (CID 46426520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).