1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium

C14H20N3OS+ — CID 8803518

IUPAC1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCCNC(=O)[C@@H](C)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-4-15-14(18)10(2)17(3)9-13-16-11-7-5-6-8-12(11)19-13/h5-8,10H,4,9H2,1-3H3,(H,15,18)/p+1/t10-/m1/s1
InChIKeyCCNAIXIYBIKSDG-SNVBAGLBSA-O
MW278.40 g/mol
LogP0.84
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8803518) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8803518
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCCNC(=O)[C@@H](C)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-4-15-14(18)10(2)17(3)9-13-16-11-7-5-6-8-12(11)19-13/h5-8,10H,4,9H2,1-3H3,(H,15,18)/p+1/t10-/m1/s1
InChIKeyCCNAIXIYBIKSDG-SNVBAGLBSA-O
XLogP0.84
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803348
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8802656
[(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-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802296
1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8682581
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642
1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium (CID 8803518) is 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium is CCNC(=O)[C@@H](C)[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is CCNAIXIYBIKSDG-SNVBAGLBSA-O. The full InChI is InChI=1S/C14H19N3OS/c1-4-15-14(18)10(2)17(3)9-13-16-11-7-5-6-8-12(11)19-13/h5-8,10H,4,9H2,1-3H3,(H,15,18)/p+1/t10-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 278.40 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8803518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).