2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C21H26N3O2S+ — CID 7507963

IUPAC2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cc(C)ccc3C)nc12
InChIInChI=1S/C21H25N3O2S/c1-14-9-10-15(2)16(13-14)20(25)24(12-11-23(3)4)21-22-19-17(26-5)7-6-8-18(19)27-21/h6-10,13H,11-12H2,1-5H3/p+1
InChIKeyGXEGZHFJKVXUFC-UHFFFAOYSA-O
MW384.53 g/mol
LogP2.71
Rot. Bonds6

About 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507963) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507963
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cc(C)ccc3C)nc12
InChIInChI=1S/C21H25N3O2S/c1-14-9-10-15(2)16(13-14)20(25)24(12-11-23(3)4)21-22-19-17(26-5)7-6-8-18(19)27-21/h6-10,13H,11-12H2,1-5H3/p+1
InChIKeyGXEGZHFJKVXUFC-UHFFFAOYSA-O
XLogP2.71
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512934
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7511140
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7511079
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7208168
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507963) is 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is COc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cc(C)ccc3C)nc12.
What is the InChIKey of 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is GXEGZHFJKVXUFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-14-9-10-15(2)16(13-14)20(25)24(12-11-23(3)4)21-22-19-17(26-5)7-6-8-18(19)27-21/h6-10,13H,11-12H2,1-5H3/p+1.
What are the key properties of 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 384.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).