1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone

C17H15BrN2O2S — CID 110825553

IUPAC1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCCOc1ccc2nc(NCC(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C17H15BrN2O2S/c1-2-22-13-7-8-14-16(9-13)23-17(20-14)19-10-15(21)11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyROQZTKSHRVYNRS-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.75
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone

1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone (PubChem CID 110825553) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
PubChem CID110825553
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCCOc1ccc2nc(NCC(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C17H15BrN2O2S/c1-2-22-13-7-8-14-16(9-13)23-17(20-14)19-10-15(21)11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyROQZTKSHRVYNRS-UHFFFAOYSA-N
XLogP4.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825428
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828458
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79518268
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(2,4-dibromophenyl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908770
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone (CID 110825553) is 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone is CCOc1ccc2nc(NCC(=O)c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone?
The InChIKey is ROQZTKSHRVYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-2-22-13-7-8-14-16(9-13)23-17(20-14)19-10-15(21)11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H,19,20).
What are the key properties of 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone?
1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone has a molecular weight of 391.29 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110825553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).