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

C22H28N3OS2+ — CID 7208339

IUPAC2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc2sc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)nc2c1C
InChIInChI=1S/C22H27N3OS2/c1-16-10-11-19-21(17(16)2)23-22(28-19)25(14-13-24(3)4)20(26)12-15-27-18-8-6-5-7-9-18/h5-11H,12-15H2,1-4H3/p+1
InChIKeyBBXHUNYCYUILHZ-UHFFFAOYSA-O
MW414.62 g/mol
LogP3.57
Rot. Bonds8

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

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium (PubChem CID 7208339) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
PubChem CID7208339
Molecular FormulaC22H28N3OS2+
Molecular Weight414.62 g/mol
Exact Mass414.17
IUPAC Name2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
SMILESCc1ccc2sc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)nc2c1C
InChIInChI=1S/C22H27N3OS2/c1-16-10-11-19-21(17(16)2)23-22(28-19)25(14-13-24(3)4)20(26)12-15-27-18-8-6-5-7-9-18/h5-11H,12-15H2,1-4H3/p+1
InChIKeyBBXHUNYCYUILHZ-UHFFFAOYSA-O
XLogP3.57
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7510870
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026598
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085601
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510746
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
CID 7577115
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41026611
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium (CID 7208339) is 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium is Cc1ccc2sc(N(CC[NH+](C)C)C(=O)CCSc3ccccc3)nc2c1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
The InChIKey is BBXHUNYCYUILHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS2/c1-16-10-11-19-21(17(16)2)23-22(28-19)25(14-13-24(3)4)20(26)12-15-27-18-8-6-5-7-9-18/h5-11H,12-15H2,1-4H3/p+1.
What are the key properties of 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium?
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium has a molecular weight of 414.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7208339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).