2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide

C17H16N2OS2 — CID 31528997

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H16N2OS2/c1-19(13-7-3-2-4-8-13)17(20)12-21-11-16-18-14-9-5-6-10-15(14)22-16/h2-10H,11-12H2,1H3
InChIKeyJXMSIZYXBMAABR-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.19
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide (PubChem CID 31528997) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
PubChem CID31528997
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H16N2OS2/c1-19(13-7-3-2-4-8-13)17(20)12-21-11-16-18-14-9-5-6-10-15(14)22-16/h2-10H,11-12H2,1H3
InChIKeyJXMSIZYXBMAABR-UHFFFAOYSA-N
XLogP4.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 55742857
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methylacetamide
CID 46421732
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662340
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 55889849
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-cyclopropyl-N-(1-pyridin-2-ylethyl)acetamide
CID 55925045
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
CID 163940335

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide (CID 31528997) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide is CN(C(=O)CSCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide?
The InChIKey is JXMSIZYXBMAABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-19(13-7-3-2-4-8-13)17(20)12-21-11-16-18-14-9-5-6-10-15(14)22-16/h2-10H,11-12H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide has a molecular weight of 328.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide is sourced from PubChem (CID 31528997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).