N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide

C21H17BrN2O2S2 — CID 30708433

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)N(Cc1ccco1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H17BrN2O2S2/c22-15-8-9-18-19(13-15)28-21(23-18)24(14-16-5-4-11-26-16)20(25)10-12-27-17-6-2-1-3-7-17/h1-9,11,13H,10,12,14H2
InChIKeyRODBSFVIQFRLIY-UHFFFAOYSA-N
MW473.42 g/mol
LogP6.37
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide (PubChem CID 30708433) has the molecular formula C21H17BrN2O2S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide
PubChem CID30708433
Molecular FormulaC21H17BrN2O2S2
Molecular Weight473.42 g/mol
Exact Mass471.99
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)N(Cc1ccco1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H17BrN2O2S2/c22-15-8-9-18-19(13-15)28-21(23-18)24(14-16-5-4-11-26-16)20(25)10-12-27-17-6-2-1-3-7-17/h1-9,11,13H,10,12,14H2
InChIKeyRODBSFVIQFRLIY-UHFFFAOYSA-N
XLogP6.37
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
CID 30708067
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
CID 30706826
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 30706870
methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate
CID 30708321
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
CID 44949222
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 30709894
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949202
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,2-diphenylacetamide
CID 30707861
4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706375
3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706380
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 30710884

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide (CID 30708433) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)N(Cc1ccco1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide?
The InChIKey is RODBSFVIQFRLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2S2/c22-15-8-9-18-19(13-15)28-21(23-18)24(14-16-5-4-11-26-16)20(25)10-12-27-17-6-2-1-3-7-17/h1-9,11,13H,10,12,14H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide has a molecular weight of 473.42 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 30708433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).