N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide

C17H14BrFN2OS2 — CID 41086909

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
SMILESO=C(CCCSc1ccc(F)cc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H14BrFN2OS2/c18-11-3-8-14-15(10-11)24-17(20-14)21-16(22)2-1-9-23-13-6-4-12(19)5-7-13/h3-8,10H,1-2,9H2,(H,20,21,22)
InChIKeyKNHUVRZPRAWQOE-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.71
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41086909) has the molecular formula C17H14BrFN2OS2 and a molecular weight of 425.35 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41086909
Molecular FormulaC17H14BrFN2OS2
Molecular Weight425.35 g/mol
Exact Mass423.97
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
SMILESO=C(CCCSc1ccc(F)cc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C17H14BrFN2OS2/c18-11-3-8-14-15(10-11)24-17(20-14)21-16(22)2-1-9-23-13-6-4-12(19)5-7-13/h3-8,10H,1-2,9H2,(H,20,21,22)
InChIKeyKNHUVRZPRAWQOE-UHFFFAOYSA-N
XLogP5.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.71
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-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
4-(1H-benzimidazol-2-ylsulfanyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 2102486
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44937731
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
CID 170553043
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 24509129

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide (CID 41086909) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide is O=C(CCCSc1ccc(F)cc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is KNHUVRZPRAWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2OS2/c18-11-3-8-14-15(10-11)24-17(20-14)21-16(22)2-1-9-23-13-6-4-12(19)5-7-13/h3-8,10H,1-2,9H2,(H,20,21,22).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 425.35 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41086909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).