2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C23H30N3O2S+ — CID 7511500

IUPAC2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCCOc1ccc(C(=O)N(CC[NH+](CC)CC)c2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C23H29N3O2S/c1-5-25(6-2)15-16-26(22(27)18-11-13-19(14-12-18)28-7-3)23-24-21-17(4)9-8-10-20(21)29-23/h8-14H,5-7,15-16H2,1-4H3/p+1
InChIKeyVBJZJSCTHLOZTK-UHFFFAOYSA-O
MW412.58 g/mol
LogP3.57
Rot. Bonds9

About 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511500) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7511500
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCCOc1ccc(C(=O)N(CC[NH+](CC)CC)c2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C23H29N3O2S/c1-5-25(6-2)15-16-26(22(27)18-11-13-19(14-12-18)28-7-3)23-24-21-17(4)9-8-10-20(21)29-23/h8-14H,5-7,15-16H2,1-4H3/p+1
InChIKeyVBJZJSCTHLOZTK-UHFFFAOYSA-O
XLogP3.57
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511464
N-[2-(diethylamino)ethyl]-4-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925835
diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41345400
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511512
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7525157
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511500) is 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CCOc1ccc(C(=O)N(CC[NH+](CC)CC)c2nc3c(C)cccc3s2)cc1.
What is the InChIKey of 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is VBJZJSCTHLOZTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-5-25(6-2)15-16-26(22(27)18-11-13-19(14-12-18)28-7-3)23-24-21-17(4)9-8-10-20(21)29-23/h8-14H,5-7,15-16H2,1-4H3/p+1.
What are the key properties of 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 412.58 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).