2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium

C20H24N3O2S+ — CID 8718648

IUPAC2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
SMILESCOc1ccc(CC(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O2S/c1-22(2)12-13-23(20-21-17-6-4-5-7-18(17)26-20)19(24)14-15-8-10-16(25-3)11-9-15/h4-11H,12-14H2,1-3H3/p+1
InChIKeyKOOCRHBKYMAMAP-UHFFFAOYSA-O
MW370.50 g/mol
LogP2.03
Rot. Bonds7

About 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium

2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium (PubChem CID 8718648) has the molecular formula C20H24N3O2S+ and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
PubChem CID8718648
Molecular FormulaC20H24N3O2S+
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC Name2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
SMILESCOc1ccc(CC(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O2S/c1-22(2)12-13-23(20-21-17-6-4-5-7-18(17)26-20)19(24)14-15-8-10-16(25-3)11-9-15/h4-11H,12-14H2,1-3H3/p+1
InChIKeyKOOCRHBKYMAMAP-UHFFFAOYSA-O
XLogP2.03
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)acetamide
CID 8718657
3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8670588
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822
2-[acetyl-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208286
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360
2-[(2-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510682
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991283
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium (CID 8718648) is 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium is COc1ccc(CC(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
The InChIKey is KOOCRHBKYMAMAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2S/c1-22(2)12-13-23(20-21-17-6-4-5-7-18(17)26-20)19(24)14-15-8-10-16(25-3)11-9-15/h4-11H,12-14H2,1-3H3/p+1.
What are the key properties of 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium has a molecular weight of 370.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 8718648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).