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

C17H17BrN3OS+ — CID 9252699

IUPAC1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-21(10-16(22)19-13-7-3-2-6-12(13)18)11-17-20-14-8-4-5-9-15(14)23-17/h2-9H,10-11H2,1H3,(H,19,22)/p+1
InChIKeyJWOVFKMFSYVFJN-UHFFFAOYSA-O
MW391.31 g/mol
LogP2.71
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium (PubChem CID 9252699) has the molecular formula C17H17BrN3OS+ and a molecular weight of 391.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
PubChem CID9252699
Molecular FormulaC17H17BrN3OS+
Molecular Weight391.31 g/mol
Exact Mass390.03
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-21(10-16(22)19-13-7-3-2-6-12(13)18)11-17-20-14-8-4-5-9-15(14)23-17/h2-9H,10-11H2,1H3,(H,19,22)/p+1
InChIKeyJWOVFKMFSYVFJN-UHFFFAOYSA-O
XLogP2.71
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium (CID 9252699) is 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
The InChIKey is JWOVFKMFSYVFJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16BrN3OS/c1-21(10-16(22)19-13-7-3-2-6-12(13)18)11-17-20-14-8-4-5-9-15(14)23-17/h2-9H,10-11H2,1H3,(H,19,22)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium has a molecular weight of 391.31 g/mol, XLogP of 2.71, 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-bromoanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).