3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide

C14H17BrN2OS — CID 91478209

IUPAC3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
SMILESCCCCC(CC(N)=O)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C14H17BrN2OS/c1-2-3-4-9(7-13(16)18)14-17-11-8-10(15)5-6-12(11)19-14/h5-6,8-9H,2-4,7H2,1H3,(H2,16,18)
InChIKeyYXEDFAIWIAHGLP-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.21
Rot. Bonds6

About 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide

3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide (PubChem CID 91478209) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
PubChem CID91478209
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
SMILESCCCCC(CC(N)=O)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C14H17BrN2OS/c1-2-3-4-9(7-13(16)18)14-17-11-8-10(15)5-6-12(11)19-14/h5-6,8-9H,2-4,7H2,1H3,(H2,16,18)
InChIKeyYXEDFAIWIAHGLP-UHFFFAOYSA-N
XLogP4.21
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
CID 120615697
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
CID 79475451
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
3-phenylheptanamide
CID 91447364
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine
CID 115284850
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
5-heptan-3-yl-2-methyl-1,3-benzothiazole
CID 144683993
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide?
The IUPAC name of 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide (CID 91478209) is 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide.
What is the SMILES notation for 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide?
The canonical SMILES for 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide is CCCCC(CC(N)=O)c1nc2cc(Br)ccc2s1.
What is the InChIKey of 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide?
The InChIKey is YXEDFAIWIAHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-2-3-4-9(7-13(16)18)14-17-11-8-10(15)5-6-12(11)19-14/h5-6,8-9H,2-4,7H2,1H3,(H2,16,18).
What are the key properties of 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide?
3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide has a molecular weight of 341.27 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide is sourced from PubChem (CID 91478209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).