N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide

C17H16N2OS — CID 51207900

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H16N2OS/c1-12-5-4-6-13(11-12)17(20)18-10-9-16-19-14-7-2-3-8-15(14)21-16/h2-8,11H,9-10H2,1H3,(H,18,20)
InChIKeyWRJCHOVQRFMECN-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.58
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide (PubChem CID 51207900) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
PubChem CID51207900
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2nc3ccccc3s2)c1
InChIInChI=1S/C17H16N2OS/c1-12-5-4-6-13(11-12)17(20)18-10-9-16-19-14-7-2-3-8-15(14)21-16/h2-8,11H,9-10H2,1H3,(H,18,20)
InChIKeyWRJCHOVQRFMECN-UHFFFAOYSA-N
XLogP3.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 57243108
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
5-acetyl-N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 39996788
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 57207970
2-(3-acetylphenoxy)-N-[2-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 25494031
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide (CID 51207900) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide?
The InChIKey is WRJCHOVQRFMECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-5-4-6-13(11-12)17(20)18-10-9-16-19-14-7-2-3-8-15(14)21-16/h2-8,11H,9-10H2,1H3,(H,18,20).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide has a molecular weight of 296.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 51207900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).