3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium

C21H26N3OS2+ — CID 7576999

IUPAC3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
SMILESCc1ccc(SCC(=O)N(CCC[NH+](C)C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3OS2/c1-16-9-11-17(12-10-16)26-15-20(25)24(14-6-13-23(2)3)21-22-18-7-4-5-8-19(18)27-21/h4-5,7-12H,6,13-15H2,1-3H3/p+1
InChIKeyLRYJTQCYUIQHRQ-UHFFFAOYSA-O
MW400.59 g/mol
LogP3.26
Rot. Bonds8

About 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium

3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium (PubChem CID 7576999) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
PubChem CID7576999
Molecular FormulaC21H26N3OS2+
Molecular Weight400.59 g/mol
Exact Mass400.15
IUPAC Name3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
SMILESCc1ccc(SCC(=O)N(CCC[NH+](C)C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3OS2/c1-16-9-11-17(12-10-16)26-15-20(25)24(14-6-13-23(2)3)21-22-18-7-4-5-8-19(18)27-21/h4-5,7-12H,6,13-15H2,1-3H3/p+1
InChIKeyLRYJTQCYUIQHRQ-UHFFFAOYSA-O
XLogP3.26
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
CID 7577098
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
CID 7577135
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
CID 7576992
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44931731

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium (CID 7576999) is 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium is Cc1ccc(SCC(=O)N(CCC[NH+](C)C)c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium?
The InChIKey is LRYJTQCYUIQHRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS2/c1-16-9-11-17(12-10-16)26-15-20(25)24(14-6-13-23(2)3)21-22-18-7-4-5-8-19(18)27-21/h4-5,7-12H,6,13-15H2,1-3H3/p+1.
What are the key properties of 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium?
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium has a molecular weight of 400.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7576999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).