2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium

C21H25ClN3O2S+ — CID 7590418

IUPAC2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C)c(C)c3)nc12
InChIInChI=1S/C21H24ClN3O2S/c1-13-6-7-15(12-14(13)2)20(26)25(11-10-24(3)4)21-23-18-17(27-5)9-8-16(22)19(18)28-21/h6-9,12H,10-11H2,1-5H3/p+1
InChIKeyGROKDPWXRQCXFM-UHFFFAOYSA-O
MW418.97 g/mol
LogP3.37
Rot. Bonds6

About 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium

2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7590418) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7590418
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C)c(C)c3)nc12
InChIInChI=1S/C21H24ClN3O2S/c1-13-6-7-15(12-14(13)2)20(26)25(11-10-24(3)4)21-23-18-17(27-5)9-8-16(22)19(18)28-21/h6-9,12H,10-11H2,1-5H3/p+1
InChIKeyGROKDPWXRQCXFM-UHFFFAOYSA-O
XLogP3.37
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7511036
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7590410
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
CID 7511048
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510746
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 41076274
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium (CID 7590418) is 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium is COc1ccc(Cl)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(C)c(C)c3)nc12.
What is the InChIKey of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is GROKDPWXRQCXFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-13-6-7-15(12-14(13)2)20(26)25(11-10-24(3)4)21-23-18-17(27-5)9-8-16(22)19(18)28-21/h6-9,12H,10-11H2,1-5H3/p+1.
What are the key properties of 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium?
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 418.97 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7590418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).