1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium

C19H22N3OS+ — CID 8801831

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
SMILESC[NH+](CC(=O)NCCc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C19H21N3OS/c1-22(14-19-21-16-9-5-6-10-17(16)24-19)13-18(23)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,23)/p+1
InChIKeyKFCAOPLRWREHEU-UHFFFAOYSA-O
MW340.47 g/mol
LogP1.67
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium (PubChem CID 8801831) has the molecular formula C19H22N3OS+ and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
PubChem CID8801831
Molecular FormulaC19H22N3OS+
Molecular Weight340.47 g/mol
Exact Mass340.15
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
SMILESC[NH+](CC(=O)NCCc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C19H21N3OS/c1-22(14-19-21-16-9-5-6-10-17(16)24-19)13-18(23)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,23)/p+1
InChIKeyKFCAOPLRWREHEU-UHFFFAOYSA-O
XLogP1.67
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803605
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560
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-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803923
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium (CID 8801831) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium is C[NH+](CC(=O)NCCc1ccccc1)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
The InChIKey is KFCAOPLRWREHEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3OS/c1-22(14-19-21-16-9-5-6-10-17(16)24-19)13-18(23)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,23)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium has a molecular weight of 340.47 g/mol, XLogP of 1.67, 7 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-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium is sourced from PubChem (CID 8801831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).