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

C17H16N2O3S3 — CID 2349260

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C17H16N2O3S3/c1-25(21,22)13-7-8-14-15(11-13)24-17(18-14)19-16(20)9-10-23-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,18,19,20)
InChIKeyFTFVZMIZVOEGNZ-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.82
Rot. Bonds6

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

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 2349260) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID2349260
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C17H16N2O3S3/c1-25(21,22)13-7-8-14-15(11-13)24-17(18-14)19-16(20)9-10-23-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,18,19,20)
InChIKeyFTFVZMIZVOEGNZ-UHFFFAOYSA-N
XLogP3.82
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
2-phenylsulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 7254675
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
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
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 2349260) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is CS(=O)(=O)c1ccc2nc(NC(=O)CCSc3ccccc3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is FTFVZMIZVOEGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-25(21,22)13-7-8-14-15(11-13)24-17(18-14)19-16(20)9-10-23-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,18,19,20).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 392.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2349260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).