1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium

C14H20N3OS+ — CID 8803348

IUPAC1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)N(C)C)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-10(14(18)16(2)3)17(4)9-13-15-11-7-5-6-8-12(11)19-13/h5-8,10H,9H2,1-4H3/p+1/t10-/m0/s1
InChIKeyANOMMUOEIUAFCN-JTQLQIEISA-O
MW278.40 g/mol
LogP0.79
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8803348) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8803348
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)N(C)C)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-10(14(18)16(2)3)17(4)9-13-15-11-7-5-6-8-12(11)19-13/h5-8,10H,9H2,1-4H3/p+1/t10-/m0/s1
InChIKeyANOMMUOEIUAFCN-JTQLQIEISA-O
XLogP0.79
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8802656
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethyl-2-phenylacetamide
CID 8803612
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8803529
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8801731
1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802296
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium (CID 8803348) is 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium is C[C@@H](C(=O)N(C)C)[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is ANOMMUOEIUAFCN-JTQLQIEISA-O. The full InChI is InChI=1S/C14H19N3OS/c1-10(14(18)16(2)3)17(4)9-13-15-11-7-5-6-8-12(11)19-13/h5-8,10H,9H2,1-4H3/p+1/t10-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 278.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8803348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).