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

C16H10BrN5OS — CID 50878727

IUPAC3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(Nc1nc2ccc(-n3cnnc3)cc2s1)c1cccc(Br)c1
InChIInChI=1S/C16H10BrN5OS/c17-11-3-1-2-10(6-11)15(23)21-16-20-13-5-4-12(7-14(13)24-16)22-8-18-19-9-22/h1-9H,(H,20,21,23)
InChIKeyFHYOWKBTEDBSOF-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.89
Rot. Bonds3

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

3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 50878727) has the molecular formula C16H10BrN5OS and a molecular weight of 400.26 g/mol. Its IUPAC name is 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide
PubChem CID50878727
Molecular FormulaC16H10BrN5OS
Molecular Weight400.26 g/mol
Exact Mass398.98
IUPAC Name3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(Nc1nc2ccc(-n3cnnc3)cc2s1)c1cccc(Br)c1
InChIInChI=1S/C16H10BrN5OS/c17-11-3-1-2-10(6-11)15(23)21-16-20-13-5-4-12(7-14(13)24-16)22-8-18-19-9-22/h1-9H,(H,20,21,23)
InChIKeyFHYOWKBTEDBSOF-UHFFFAOYSA-N
XLogP3.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 121082888
N-(6-bromo-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952277
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
N-(6-bromo-1,3-benzothiazol-2-yl)-4-nitrosobenzamide
CID 143038255
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
CID 17168187
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371
3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
CID 50882010
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(tetrazol-1-yl)benzamide
CID 8883299

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide (CID 50878727) is 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide is O=C(Nc1nc2ccc(-n3cnnc3)cc2s1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is FHYOWKBTEDBSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN5OS/c17-11-3-1-2-10(6-11)15(23)21-16-20-13-5-4-12(7-14(13)24-16)22-8-18-19-9-22/h1-9H,(H,20,21,23).
What are the key properties of 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide?
3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 400.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 50878727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).