2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium

C23H30N3O2S+ — CID 7525157

IUPAC2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C23H29N3O2S/c1-6-25(7-2)12-13-26(22(27)18-8-10-19(28-5)11-9-18)23-24-20-14-16(3)17(4)15-21(20)29-23/h8-11,14-15H,6-7,12-13H2,1-5H3/p+1
InChIKeyUCGMDLIRIFUCAU-UHFFFAOYSA-O
MW412.58 g/mol
LogP3.49
Rot. Bonds8

About 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium

2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium (PubChem CID 7525157) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
PubChem CID7525157
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C23H29N3O2S/c1-6-25(7-2)12-13-26(22(27)18-8-10-19(28-5)11-9-18)23-24-20-14-16(3)17(4)15-21(20)29-23/h8-11,14-15H,6-7,12-13H2,1-5H3/p+1
InChIKeyUCGMDLIRIFUCAU-UHFFFAOYSA-O
XLogP3.49
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium with MolForge

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7525204
2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511279
2-[(3-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511228
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 7525104
2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
4-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016467
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7525075
2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511500
2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511316

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium (CID 7525157) is 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc(OC)cc1)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
The InChIKey is UCGMDLIRIFUCAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-6-25(7-2)12-13-26(22(27)18-8-10-19(28-5)11-9-18)23-24-20-14-16(3)17(4)15-21(20)29-23/h8-11,14-15H,6-7,12-13H2,1-5H3/p+1.
What are the key properties of 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium?
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium has a molecular weight of 412.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7525157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).