3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium

C20H23FN3OS2+ — CID 7577141

IUPAC3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CSc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H22FN3OS2/c1-23(2)12-7-13-24(18(25)14-26-15-8-4-3-5-9-15)20-22-19-16(21)10-6-11-17(19)27-20/h3-6,8-11H,7,12-14H2,1-2H3/p+1
InChIKeyKFLOHYQCEXBKFI-UHFFFAOYSA-O
MW404.56 g/mol
LogP3.10
Rot. Bonds8

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

3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium (PubChem CID 7577141) has the molecular formula C20H23FN3OS2+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
PubChem CID7577141
Molecular FormulaC20H23FN3OS2+
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)CSc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H22FN3OS2/c1-23(2)12-7-13-24(18(25)14-26-15-8-4-3-5-9-15)20-22-19-16(21)10-6-11-17(19)27-20/h3-6,8-11H,7,12-14H2,1-2H3/p+1
InChIKeyKFLOHYQCEXBKFI-UHFFFAOYSA-O
XLogP3.10
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
CID 7577135
3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208828
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-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
CID 7577115
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576575
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium (CID 7577141) is 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)CSc1ccccc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
The InChIKey is KFLOHYQCEXBKFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3OS2/c1-23(2)12-7-13-24(18(25)14-26-15-8-4-3-5-9-15)20-22-19-16(21)10-6-11-17(19)27-20/h3-6,8-11H,7,12-14H2,1-2H3/p+1.
What are the key properties of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium?
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium has a molecular weight of 404.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).