1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium

C20H24N3O3S+ — CID 8803605

IUPAC1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccccc1OCCNC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S/c1-23(14-20-22-15-7-3-6-10-18(15)27-20)13-19(24)21-11-12-26-17-9-5-4-8-16(17)25-2/h3-10H,11-14H2,1-2H3,(H,21,24)/p+1
InChIKeySWLYWYOKXHMONM-UHFFFAOYSA-O
MW386.50 g/mol
LogP1.51
Rot. Bonds9

About 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium (PubChem CID 8803605) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
PubChem CID8803605
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccccc1OCCNC(=O)C[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S/c1-23(14-20-22-15-7-3-6-10-18(15)27-20)13-19(24)21-11-12-26-17-9-5-4-8-16(17)25-2/h3-10H,11-14H2,1-2H3,(H,21,24)/p+1
InChIKeySWLYWYOKXHMONM-UHFFFAOYSA-O
XLogP1.51
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803923
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8810331
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium (CID 8803605) is 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium is COc1ccccc1OCCNC(=O)C[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
The InChIKey is SWLYWYOKXHMONM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-23(14-20-22-15-7-3-6-10-18(15)27-20)13-19(24)21-11-12-26-17-9-5-4-8-16(17)25-2/h3-10H,11-14H2,1-2H3,(H,21,24)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium has a molecular weight of 386.50 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8803605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).