3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one

C18H17N5OS — CID 9284720

IUPAC3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H](c1nc2ccccc2s1)N(C)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N5OS/c1-12(17-19-15-9-5-6-10-16(15)25-17)22(2)11-23-18(24)13-7-3-4-8-14(13)20-21-23/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyCFHUJDHSSMUWCW-LBPRGKRZSA-N
MW351.44 g/mol
LogP3.05
Rot. Bonds4

About 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one

3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9284720) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9284720
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H](c1nc2ccccc2s1)N(C)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N5OS/c1-12(17-19-15-9-5-6-10-16(15)25-17)22(2)11-23-18(24)13-7-3-4-8-14(13)20-21-23/h3-10,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyCFHUJDHSSMUWCW-LBPRGKRZSA-N
XLogP3.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione
CID 9284842
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
CID 9284820
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 31540692
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 24505334
(5R)-3-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9284628
2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505346
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
CID 9284684
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 30135418
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 100848273
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 98446217
6-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427349
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one (CID 9284720) is 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one is C[C@@H](c1nc2ccccc2s1)N(C)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CFHUJDHSSMUWCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12(17-19-15-9-5-6-10-16(15)25-17)22(2)11-23-18(24)13-7-3-4-8-14(13)20-21-23/h3-10,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one?
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 351.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9284720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).