3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide

C15H11BrN3O3S- — CID 143038272

IUPAC3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(N[O-])cc2sc(NC(=O)c3cccc(Br)c3)nc12
InChIInChI=1S/C15H11BrN3O3S/c1-22-11-6-10(19-21)7-12-13(11)17-15(23-12)18-14(20)8-3-2-4-9(16)5-8/h2-7,19H,1H3,(H,17,18,20)/q-1
InChIKeyXOFQGKIQMBMRCF-UHFFFAOYSA-N
MW393.24 g/mol
LogP4.23
Rot. Bonds4

About 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide

3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 143038272) has the molecular formula C15H11BrN3O3S- and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide
PubChem CID143038272
Molecular FormulaC15H11BrN3O3S-
Molecular Weight393.24 g/mol
Exact Mass391.97
IUPAC Name3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(N[O-])cc2sc(NC(=O)c3cccc(Br)c3)nc12
InChIInChI=1S/C15H11BrN3O3S/c1-22-11-6-10(19-21)7-12-13(11)17-15(23-12)18-14(20)8-3-2-4-9(16)5-8/h2-7,19H,1H3,(H,17,18,20)/q-1
InChIKeyXOFQGKIQMBMRCF-UHFFFAOYSA-N
XLogP4.23
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 59664132
N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
N-[4-methoxy-6-[(3-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46326085
N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
CID 46291081
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325720
N-[4-methoxy-6-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325696
N-[6-[(3,4-difluorophenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325722
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
N-[6-[(3-fluoro-4-methylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326080

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide (CID 143038272) is 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide is COc1cc(N[O-])cc2sc(NC(=O)c3cccc(Br)c3)nc12.
What is the InChIKey of 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is XOFQGKIQMBMRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN3O3S/c1-22-11-6-10(19-21)7-12-13(11)17-15(23-12)18-14(20)8-3-2-4-9(16)5-8/h2-7,19H,1H3,(H,17,18,20)/q-1.
What are the key properties of 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide?
3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 393.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 143038272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).