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

C18H17N3O2S2 — CID 4281794

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C18H17N3O2S2/c1-12(22)19-13-7-8-15-16(11-13)25-18(20-15)21-17(23)9-10-24-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyHVMHGEPOUCICAY-UHFFFAOYSA-N
MW371.49 g/mol
LogP4.38
Rot. Bonds6

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

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 4281794) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID4281794
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C18H17N3O2S2/c1-12(22)19-13-7-8-15-16(11-13)25-18(20-15)21-17(23)9-10-24-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyHVMHGEPOUCICAY-UHFFFAOYSA-N
XLogP4.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide
CID 55832376
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 4281794) is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is CC(=O)Nc1ccc2nc(NC(=O)CCSc3ccccc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is HVMHGEPOUCICAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-12(22)19-13-7-8-15-16(11-13)25-18(20-15)21-17(23)9-10-24-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 371.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 4281794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).