3-benzyl-2H-1,3-benzothiazole

C14H13NS — CID 5080554

IUPAC3-benzyl-2H-1,3-benzothiazole
SMILESc1ccc(CN2CSc3ccccc32)cc1
InChIInChI=1S/C14H13NS/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15/h1-9H,10-11H2
InChIKeyCPKPUGGZBRKEAX-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.76
Rot. Bonds2

About 3-benzyl-2H-1,3-benzothiazole

3-benzyl-2H-1,3-benzothiazole (PubChem CID 5080554) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-benzyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-benzyl-2H-1,3-benzothiazole
PubChem CID5080554
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Name3-benzyl-2H-1,3-benzothiazole
SMILESc1ccc(CN2CSc3ccccc32)cc1
InChIInChI=1S/C14H13NS/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15/h1-9H,10-11H2
InChIKeyCPKPUGGZBRKEAX-UHFFFAOYSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
12-benzyl-6,11-dihydrobenzo[c][1,6]benzothiazocine
CID 165352100
azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
CID 173262176
3-pyridin-1-ium-1-yl-2H-1,3-benzothiazole
CID 175451502
2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
CID 150420321
propyl 2-(2H-1,3-benzothiazol-3-yl)acetate
CID 57355084
5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
CID 170909376
3-benzyl-1,3-thiazolidin-2-imine
CID 15163853
N-(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)formamide
CID 156827909
2-benzyl-3-methylimidazo[5,1-d][1,5]benzothiazepine-1,4-dione
CID 11221378
5-benzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-1,2,5-benzothiadiazepine
CID 57171520
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2H-1,3-benzothiazole?
The IUPAC name of 3-benzyl-2H-1,3-benzothiazole (CID 5080554) is 3-benzyl-2H-1,3-benzothiazole.
What is the SMILES notation for 3-benzyl-2H-1,3-benzothiazole?
The canonical SMILES for 3-benzyl-2H-1,3-benzothiazole is c1ccc(CN2CSc3ccccc32)cc1.
What is the InChIKey of 3-benzyl-2H-1,3-benzothiazole?
The InChIKey is CPKPUGGZBRKEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15/h1-9H,10-11H2.
What are the key properties of 3-benzyl-2H-1,3-benzothiazole?
3-benzyl-2H-1,3-benzothiazole has a molecular weight of 227.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2H-1,3-benzothiazole is sourced from PubChem (CID 5080554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).