3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium

C20H23ClN3OS2+ — CID 7577059

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CSc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H22ClN3OS2/c1-23(2)11-6-12-24(19(25)14-26-16-7-4-3-5-8-16)20-22-17-10-9-15(21)13-18(17)27-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1
InChIKeyOBTNYOAKLYNPSB-UHFFFAOYSA-O
MW421.01 g/mol
LogP3.61
Rot. Bonds8

About 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium

3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium (PubChem CID 7577059) has the molecular formula C20H23ClN3OS2+ and a molecular weight of 421.01 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
PubChem CID7577059
Molecular FormulaC20H23ClN3OS2+
Molecular Weight421.01 g/mol
Exact Mass420.10
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CSc1ccccc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H22ClN3OS2/c1-23(2)11-6-12-24(19(25)14-26-16-7-4-3-5-8-16)20-22-17-10-9-15(21)13-18(17)27-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1
InChIKeyOBTNYOAKLYNPSB-UHFFFAOYSA-O
XLogP3.61
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7208712
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
CID 7512184
3-[(6-chloro-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208705
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44931709
2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
CID 7507644
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium (CID 7577059) is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)CSc1ccccc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
The InChIKey is OBTNYOAKLYNPSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3OS2/c1-23(2)11-6-12-24(19(25)14-26-16-7-4-3-5-8-16)20-22-17-10-9-15(21)13-18(17)27-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1.
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium has a molecular weight of 421.01 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7577059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).