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

C20H23FN3OS2+ — CID 7577135

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(SCC(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C20H22FN3OS2/c1-14-7-9-15(10-8-14)26-13-18(25)24(12-11-23(2)3)20-22-19-16(21)5-4-6-17(19)27-20/h4-10H,11-13H2,1-3H3/p+1
InChIKeyVYODNDXXBPJFJI-UHFFFAOYSA-O
MW404.56 g/mol
LogP3.01
Rot. Bonds7

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

2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium (PubChem CID 7577135) has the molecular formula C20H23FN3OS2+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
PubChem CID7577135
Molecular FormulaC20H23FN3OS2+
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(SCC(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C20H22FN3OS2/c1-14-7-9-15(10-8-14)26-13-18(25)24(12-11-23(2)3)20-22-19-16(21)5-4-6-17(19)27-20/h4-10H,11-13H2,1-3H3/p+1
InChIKeyVYODNDXXBPJFJI-UHFFFAOYSA-O
XLogP3.01
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
CID 7577098
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
CID 7577115
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026276
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18576539

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium (CID 7577135) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium is Cc1ccc(SCC(=O)N(CC[NH+](C)C)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium?
The InChIKey is VYODNDXXBPJFJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3OS2/c1-14-7-9-15(10-8-14)26-13-18(25)24(12-11-23(2)3)20-22-19-16(21)5-4-6-17(19)27-20/h4-10H,11-13H2,1-3H3/p+1.
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium has a molecular weight of 404.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7577135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).