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

C20H24N3OS+ — CID 7577330

IUPAC2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H23N3OS/c1-14-9-10-16(15(2)13-14)19(24)23(12-11-22(3)4)20-21-17-7-5-6-8-18(17)25-20/h5-10,13H,11-12H2,1-4H3/p+1
InChIKeyOPXVGTPEAXPJOG-UHFFFAOYSA-O
MW354.50 g/mol
LogP2.70
Rot. Bonds5

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

2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7577330) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7577330
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC Name2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H23N3OS/c1-14-9-10-16(15(2)13-14)19(24)23(12-11-22(3)4)20-21-17-7-5-6-8-18(17)25-20/h5-10,13H,11-12H2,1-4H3/p+1
InChIKeyOPXVGTPEAXPJOG-UHFFFAOYSA-O
XLogP2.70
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-benzyl-2,4-dimethylbenzamide
CID 41109544
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512572
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507963
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl]azanium
CID 7507254
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium (CID 7577330) is 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium is Cc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is OPXVGTPEAXPJOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3OS/c1-14-9-10-16(15(2)13-14)19(24)23(12-11-22(3)4)20-21-17-7-5-6-8-18(17)25-20/h5-10,13H,11-12H2,1-4H3/p+1.
What are the key properties of 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 354.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7577330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).