1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C14H20N3OS+ — CID 8682581

IUPAC1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-3-15-13(18)9-17(4-2)10-14-16-11-7-5-6-8-12(11)19-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)/p+1
InChIKeyQUEWLNCPNLJERF-UHFFFAOYSA-O
MW278.40 g/mol
LogP0.84
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8682581) has the molecular formula C14H20N3OS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID8682581
Molecular FormulaC14H20N3OS+
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-3-15-13(18)9-17(4-2)10-14-16-11-7-5-6-8-12(11)19-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)/p+1
InChIKeyQUEWLNCPNLJERF-UHFFFAOYSA-O
XLogP0.84
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803605

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8682581) is 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is QUEWLNCPNLJERF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3OS/c1-3-15-13(18)9-17(4-2)10-14-16-11-7-5-6-8-12(11)19-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
1,3-benzothiazol-2-ylmethyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 278.40 g/mol, XLogP of 0.84, 6 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-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8682581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).