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

C15H11BrN3O4S- — CID 59664132

IUPAC3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(N([O-])O)cc2sc(NC(=O)c3cccc(Br)c3)nc12
InChIInChI=1S/C15H11BrN3O4S/c1-23-11-6-10(19(21)22)7-12-13(11)17-15(24-12)18-14(20)8-3-2-4-9(16)5-8/h2-7,21H,1H3,(H,17,18,20)/q-1
InChIKeyYHNRQSXAIOVTOY-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.01
Rot. Bonds4

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

3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide (PubChem CID 59664132) has the molecular formula C15H11BrN3O4S- and a molecular weight of 409.24 g/mol. Its IUPAC name is 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
PubChem CID59664132
Molecular FormulaC15H11BrN3O4S-
Molecular Weight409.24 g/mol
Exact Mass407.97
IUPAC Name3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(N([O-])O)cc2sc(NC(=O)c3cccc(Br)c3)nc12
InChIInChI=1S/C15H11BrN3O4S/c1-23-11-6-10(19(21)22)7-12-13(11)17-15(24-12)18-14(20)8-3-2-4-9(16)5-8/h2-7,21H,1H3,(H,17,18,20)/q-1
InChIKeyYHNRQSXAIOVTOY-UHFFFAOYSA-N
XLogP4.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide
CID 143038272
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-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 4621786
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
N-(4-methoxy-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952233
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 1160312
3-bromo-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3657057
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide (CID 59664132) is 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide is COc1cc(N([O-])O)cc2sc(NC(=O)c3cccc(Br)c3)nc12.
What is the InChIKey of 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is YHNRQSXAIOVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN3O4S/c1-23-11-6-10(19(21)22)7-12-13(11)17-15(24-12)18-14(20)8-3-2-4-9(16)5-8/h2-7,21H,1H3,(H,17,18,20)/q-1.
What are the key properties of 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide?
3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 409.24 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[6-[hydroxy(oxido)amino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 59664132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).