4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C21H17BrN2O3S — CID 30706375

IUPAC4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C21H17BrN2O3S/c1-2-26-16-9-10-18-19(12-16)28-21(23-18)24(13-17-4-3-11-27-17)20(25)14-5-7-15(22)8-6-14/h3-12H,2,13H2,1H3
InChIKeyHYHWBWRXILHQJE-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.90
Rot. Bonds6

About 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 30706375) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
PubChem CID30706375
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC Name4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
SMILESCCOc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C21H17BrN2O3S/c1-2-26-16-9-10-18-19(12-16)28-21(23-18)24(13-17-4-3-11-27-17)20(25)14-5-7-15(22)8-6-14/h3-12H,2,13H2,1H3
InChIKeyHYHWBWRXILHQJE-UHFFFAOYSA-N
XLogP5.90
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706380
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30706542
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
CID 44949222
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30706405
methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate
CID 30708321
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 44949141
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 44949111
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706513
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949202
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949115
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 30706870
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
CID 30706826

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 30706375) is 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
The InChIKey is HYHWBWRXILHQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-2-26-16-9-10-18-19(12-16)28-21(23-18)24(13-17-4-3-11-27-17)20(25)14-5-7-15(22)8-6-14/h3-12H,2,13H2,1H3.
What are the key properties of 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?
4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 457.35 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30706375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).