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

C20H21ClN3O3S+ — CID 7208251

IUPAC2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
SMILESCOC(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-23(2)11-12-24(20-22-17-15(21)5-4-6-16(17)28-20)18(25)13-7-9-14(10-8-13)19(26)27-3/h4-10H,11-12H2,1-3H3/p+1
InChIKeyWGFRYHGAWSXEDH-UHFFFAOYSA-O
MW418.93 g/mol
LogP2.53
Rot. Bonds6

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

2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7208251) has the molecular formula C20H21ClN3O3S+ and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7208251
Molecular FormulaC20H21ClN3O3S+
Molecular Weight418.93 g/mol
Exact Mass418.10
IUPAC Name2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
SMILESCOC(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-23(2)11-12-24(20-22-17-15(21)5-4-6-16(17)28-20)18(25)13-7-9-14(10-8-13)19(26)27-3/h4-10H,11-12H2,1-3H3/p+1
InChIKeyWGFRYHGAWSXEDH-UHFFFAOYSA-O
XLogP2.53
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41109852
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208174
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium (CID 7208251) is 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium is COC(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is WGFRYHGAWSXEDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN3O3S/c1-23(2)11-12-24(20-22-17-15(21)5-4-6-16(17)28-20)18(25)13-7-9-14(10-8-13)19(26)27-3/h4-10H,11-12H2,1-3H3/p+1.
What are the key properties of 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium?
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 418.93 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7208251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).