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

C20H24N3O2S2+ — CID 7577115

IUPAC2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
SMILESCOc1cccc2sc(N(CC[NH+](C)C)C(=O)CSc3ccccc3)nc12
InChIInChI=1S/C20H23N3O2S2/c1-22(2)12-13-23(18(24)14-26-15-8-5-4-6-9-15)20-21-19-16(25-3)10-7-11-17(19)27-20/h4-11H,12-14H2,1-3H3/p+1
InChIKeyVCHDWBXBQINEPT-UHFFFAOYSA-O
MW402.57 g/mol
LogP2.57
Rot. Bonds8

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

2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium (PubChem CID 7577115) has the molecular formula C20H24N3O2S2+ and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
PubChem CID7577115
Molecular FormulaC20H24N3O2S2+
Molecular Weight402.57 g/mol
Exact Mass402.13
IUPAC Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
SMILESCOc1cccc2sc(N(CC[NH+](C)C)C(=O)CSc3ccccc3)nc12
InChIInChI=1S/C20H23N3O2S2/c1-22(2)12-13-23(18(24)14-26-15-8-5-4-6-9-15)20-21-19-16(25-3)10-7-11-17(19)27-20/h4-11H,12-14H2,1-3H3/p+1
InChIKeyVCHDWBXBQINEPT-UHFFFAOYSA-O
XLogP2.57
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7208168
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
CID 7577135
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927690
2-[[2-(4-chlorophenoxy)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507912
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
CID 7577098
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507963
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946455
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577059
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7208339

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium (CID 7577115) is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium is COc1cccc2sc(N(CC[NH+](C)C)C(=O)CSc3ccccc3)nc12.
What is the InChIKey of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium?
The InChIKey is VCHDWBXBQINEPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2S2/c1-22(2)12-13-23(18(24)14-26-15-8-5-4-6-9-15)20-21-19-16(25-3)10-7-11-17(19)27-20/h4-11H,12-14H2,1-3H3/p+1.
What are the key properties of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium?
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium has a molecular weight of 402.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7577115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).