N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide

C16H12BrClN2OS2 — CID 41151948

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H12BrClN2OS2/c17-10-1-6-13-14(9-10)23-16(19-13)20-15(21)7-8-22-12-4-2-11(18)3-5-12/h1-6,9H,7-8H2,(H,19,20,21)
InChIKeyIONCRWXVKXWYMJ-UHFFFAOYSA-N
MW427.78 g/mol
LogP5.83
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 41151948) has the molecular formula C16H12BrClN2OS2 and a molecular weight of 427.78 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID41151948
Molecular FormulaC16H12BrClN2OS2
Molecular Weight427.78 g/mol
Exact Mass425.93
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H12BrClN2OS2/c17-10-1-6-13-14(9-10)23-16(19-13)20-15(21)7-8-22-12-4-2-11(18)3-5-12/h1-6,9H,7-8H2,(H,19,20,21)
InChIKeyIONCRWXVKXWYMJ-UHFFFAOYSA-N
XLogP5.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.78
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086909
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3251922
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
N-(6-bromo-1,3-benzothiazol-2-yl)-3-cyclohexylpropanamide
CID 5176965
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide (CID 41151948) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is IONCRWXVKXWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2OS2/c17-10-1-6-13-14(9-10)23-16(19-13)20-15(21)7-8-22-12-4-2-11(18)3-5-12/h1-6,9H,7-8H2,(H,19,20,21).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 427.78 g/mol, XLogP of 5.83, 5 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)-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 41151948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).