2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium

C20H22F2N3OS+ — CID 7511140

IUPAC2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C)c(C(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C20H21F2N3OS/c1-12-5-6-13(2)15(9-12)19(26)25(8-7-24(3)4)20-23-18-16(22)10-14(21)11-17(18)27-20/h5-6,9-11H,7-8H2,1-4H3/p+1
InChIKeyKRDJOEXGTMYUKO-UHFFFAOYSA-O
MW390.48 g/mol
LogP2.98
Rot. Bonds5

About 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium

2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7511140) has the molecular formula C20H22F2N3OS+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7511140
Molecular FormulaC20H22F2N3OS+
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc(C)c(C(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C20H21F2N3OS/c1-12-5-6-13(2)15(9-12)19(26)25(8-7-24(3)4)20-23-18-16(22)10-14(21)11-17(18)27-20/h5-6,9-11H,7-8H2,1-4H3/p+1
InChIKeyKRDJOEXGTMYUKO-UHFFFAOYSA-O
XLogP2.98
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7511088
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507963
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110601
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718834
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511685
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 44992441
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium (CID 7511140) is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium is Cc1ccc(C)c(C(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)c1.
What is the InChIKey of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is KRDJOEXGTMYUKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F2N3OS/c1-12-5-6-13(2)15(9-12)19(26)25(8-7-24(3)4)20-23-18-16(22)10-14(21)11-17(18)27-20/h5-6,9-11H,7-8H2,1-4H3/p+1.
What are the key properties of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium?
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 390.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7511140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).