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

C20H24N3O2S+ — CID 8801665

IUPAC1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CCNC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O2S/c1-23(14-20-22-17-5-3-4-6-18(17)26-20)13-19(24)21-12-11-15-7-9-16(25-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,24)/p+1
InChIKeyNHUJZGLXECYLAS-UHFFFAOYSA-O
MW370.50 g/mol
LogP1.68
Rot. Bonds8

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

1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium (PubChem CID 8801665) has the molecular formula C20H24N3O2S+ and a molecular weight of 370.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
PubChem CID8801665
Molecular FormulaC20H24N3O2S+
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CCNC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O2S/c1-23(14-20-22-17-5-3-4-6-18(17)26-20)13-19(24)21-12-11-15-7-9-16(25-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,24)/p+1
InChIKeyNHUJZGLXECYLAS-UHFFFAOYSA-O
XLogP1.68
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 51277052
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560
1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803923
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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium (CID 8801665) is 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium is COc1ccc(CCNC(=O)C[NH+](C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
The InChIKey is NHUJZGLXECYLAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2S/c1-23(14-20-22-17-5-3-4-6-18(17)26-20)13-19(24)21-12-11-15-7-9-16(25-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,21,24)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium has a molecular weight of 370.50 g/mol, XLogP of 1.68, 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-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8801665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).