1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium

C17H16F2N3OS+ — CID 8802166

IUPAC1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc(F)ccc1F)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15F2N3OS/c1-22(10-17-21-13-4-2-3-5-15(13)24-17)9-16(23)20-14-8-11(18)6-7-12(14)19/h2-8H,9-10H2,1H3,(H,20,23)/p+1
InChIKeyDKXVVGBLKXVKNP-UHFFFAOYSA-O
MW348.40 g/mol
LogP2.23
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8802166) has the molecular formula C17H16F2N3OS+ and a molecular weight of 348.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID8802166
Molecular FormulaC17H16F2N3OS+
Molecular Weight348.40 g/mol
Exact Mass348.10
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc(F)ccc1F)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15F2N3OS/c1-22(10-17-21-13-4-2-3-5-15(13)24-17)9-16(23)20-14-8-11(18)6-7-12(14)19/h2-8H,9-10H2,1H3,(H,20,23)/p+1
InChIKeyDKXVVGBLKXVKNP-UHFFFAOYSA-O
XLogP2.23
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
3-(1,3-benzothiazol-2-yl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 17493962
1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8802852

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium (CID 8802166) is 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cc(F)ccc1F)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is DKXVVGBLKXVKNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15F2N3OS/c1-22(10-17-21-13-4-2-3-5-15(13)24-17)9-16(23)20-14-8-11(18)6-7-12(14)19/h2-8H,9-10H2,1H3,(H,20,23)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 348.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8802166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).