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

C16H13BrN2OS2 — CID 3315961

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H13BrN2OS2/c17-11-6-7-13-14(10-11)22-16(18-13)19-15(20)8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,18,19,20)
InChIKeyVHMIMUXCSLAPAG-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.18
Rot. Bonds5

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 3315961) has the molecular formula C16H13BrN2OS2 and a molecular weight of 393.33 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID3315961
Molecular FormulaC16H13BrN2OS2
Molecular Weight393.33 g/mol
Exact Mass391.97
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H13BrN2OS2/c17-11-6-7-13-14(10-11)22-16(18-13)19-15(20)8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,18,19,20)
InChIKeyVHMIMUXCSLAPAG-UHFFFAOYSA-N
XLogP5.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086909
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
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)-2-chloroacetamide
CID 2384252
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 3315961) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is VHMIMUXCSLAPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS2/c17-11-6-7-13-14(10-11)22-16(18-13)19-15(20)8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,18,19,20).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 393.33 g/mol, XLogP of 5.18, 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-phenylsulfanylpropanamide is sourced from PubChem (CID 3315961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).