1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium

C21H26N3O2S+ — CID 8803923

IUPAC1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
SMILESCc1ccc(OCCNC(=O)C[NH+](C)Cc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C21H25N3O2S/c1-15-8-9-18(16(2)12-15)26-11-10-22-20(25)13-24(3)14-21-23-17-6-4-5-7-19(17)27-21/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25)/p+1
InChIKeyLHJGGPWSYWYORS-UHFFFAOYSA-O
MW384.53 g/mol
LogP2.12
Rot. Bonds8

About 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium (PubChem CID 8803923) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
PubChem CID8803923
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
SMILESCc1ccc(OCCNC(=O)C[NH+](C)Cc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C21H25N3O2S/c1-15-8-9-18(16(2)12-15)26-11-10-22-20(25)13-24(3)14-21-23-17-6-4-5-7-19(17)27-21/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25)/p+1
InChIKeyLHJGGPWSYWYORS-UHFFFAOYSA-O
XLogP2.12
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803605
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848229
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 22829849
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium (CID 8803923) is 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium is Cc1ccc(OCCNC(=O)C[NH+](C)Cc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
The InChIKey is LHJGGPWSYWYORS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-15-8-9-18(16(2)12-15)26-11-10-22-20(25)13-24(3)14-21-23-17-6-4-5-7-19(17)27-21/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,25)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium has a molecular weight of 384.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8803923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).