2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium

C23H30N3OS2+ — CID 7576992

IUPAC2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H29N3OS2/c1-4-25(5-2)15-16-26(23-24-20-8-6-7-9-21(20)29-23)22(27)14-17-28-19-12-10-18(3)11-13-19/h6-13H,4-5,14-17H2,1-3H3/p+1
InChIKeyYAKINDVSHRJWBL-UHFFFAOYSA-O
MW428.65 g/mol
LogP4.04
Rot. Bonds10

About 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium

2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium (PubChem CID 7576992) has the molecular formula C23H30N3OS2+ and a molecular weight of 428.65 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
PubChem CID7576992
Molecular FormulaC23H30N3OS2+
Molecular Weight428.65 g/mol
Exact Mass428.18
IUPAC Name2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2ccccc2s1
InChIInChI=1S/C23H29N3OS2/c1-4-25(5-2)15-16-26(23-24-20-8-6-7-9-21(20)29-23)22(27)14-17-28-19-12-10-18(3)11-13-19/h6-13H,4-5,14-17H2,1-3H3/p+1
InChIKeyYAKINDVSHRJWBL-UHFFFAOYSA-O
XLogP4.04
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
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
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
2-[1,3-benzothiazol-2-yl(2,2-dimethylpropanoyl)amino]ethyl-diethylazanium
CID 7294759
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 43962688
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927588
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927668
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026283
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium (CID 7576992) is 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium?
The InChIKey is YAKINDVSHRJWBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3OS2/c1-4-25(5-2)15-16-26(23-24-20-8-6-7-9-21(20)29-23)22(27)14-17-28-19-12-10-18(3)11-13-19/h6-13H,4-5,14-17H2,1-3H3/p+1.
What are the key properties of 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium?
2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium has a molecular weight of 428.65 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7576992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).