1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium

C24H24N3O2S+ — CID 8801560

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C24H23N3O2S/c1-27(16-24-26-21-9-5-6-10-22(21)30-24)15-23(28)25-19-11-13-20(14-12-19)29-17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,25,28)/p+1
InChIKeyGZUNCECHJQNNET-UHFFFAOYSA-O
MW418.54 g/mol
LogP3.53
Rot. Bonds8

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium (PubChem CID 8801560) has the molecular formula C24H24N3O2S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
PubChem CID8801560
Molecular FormulaC24H24N3O2S+
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C24H23N3O2S/c1-27(16-24-26-21-9-5-6-10-22(21)30-24)15-23(28)25-19-11-13-20(14-12-19)29-17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,25,28)/p+1
InChIKeyGZUNCECHJQNNET-UHFFFAOYSA-O
XLogP3.53
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-methyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8803846
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 9003143
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-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-phenylmethoxyphenoxy)acetyl]acetohydrazide
CID 24538886
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
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-(4-phenylmethoxyanilino)ethyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium (CID 8801560) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
The InChIKey is GZUNCECHJQNNET-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O2S/c1-27(16-24-26-21-9-5-6-10-22(21)30-24)15-23(28)25-19-11-13-20(14-12-19)29-17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,25,28)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium has a molecular weight of 418.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium is sourced from PubChem (CID 8801560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).