N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide

C17H15BrN2O2S — CID 2677009

IUPACN-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
SMILESO=C(CCCOc1cccc(Br)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H15BrN2O2S/c18-12-5-3-6-13(11-12)22-10-4-9-16(21)20-17-19-14-7-1-2-8-15(14)23-17/h1-3,5-8,11H,4,9-10H2,(H,19,20,21)
InChIKeyHVGIEBWGKSCIEL-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.86
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide

N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide (PubChem CID 2677009) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
PubChem CID2677009
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
SMILESO=C(CCCOc1cccc(Br)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H15BrN2O2S/c18-12-5-3-6-13(11-12)22-10-4-9-16(21)20-17-19-14-7-1-2-8-15(14)23-17/h1-3,5-8,11H,4,9-10H2,(H,19,20,21)
InChIKeyHVGIEBWGKSCIEL-UHFFFAOYSA-N
XLogP4.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
CID 4733411
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 35503924
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43952170
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
4-(3-bromophenoxy)-N-(2-methylphenyl)butanamide
CID 2086539
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide (CID 2677009) is N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide is O=C(CCCOc1cccc(Br)c1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide?
The InChIKey is HVGIEBWGKSCIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c18-12-5-3-6-13(11-12)22-10-4-9-16(21)20-17-19-14-7-1-2-8-15(14)23-17/h1-3,5-8,11H,4,9-10H2,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide?
N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide has a molecular weight of 391.29 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide is sourced from PubChem (CID 2677009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).