N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide

C14H7BrN4OS2 — CID 121082888

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1ccc2nsnc2c1
InChIInChI=1S/C14H7BrN4OS2/c15-8-2-4-10-12(6-8)21-14(16-10)17-13(20)7-1-3-9-11(5-7)19-22-18-9/h1-6H,(H,16,17,20)
InChIKeyCYCBNWNZJCCZEE-UHFFFAOYSA-N
MW391.28 g/mol
LogP4.32
Rot. Bonds2

About N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 121082888) has the molecular formula C14H7BrN4OS2 and a molecular weight of 391.28 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID121082888
Molecular FormulaC14H7BrN4OS2
Molecular Weight391.28 g/mol
Exact Mass389.92
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1ccc2nsnc2c1
InChIInChI=1S/C14H7BrN4OS2/c15-8-2-4-10-12(6-8)21-14(16-10)17-13(20)7-1-3-9-11(5-7)19-22-18-9/h1-6H,(H,16,17,20)
InChIKeyCYCBNWNZJCCZEE-UHFFFAOYSA-N
XLogP4.32
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 43952277
N-(6-bromo-1,3-benzothiazol-2-yl)-4-nitrosobenzamide
CID 143038255
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-(4-bromo-2-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313577
3-bromo-N-[6-(1,2,4-triazol-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 50878727
[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23907634
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(hydroxymethyl)benzamide
CID 130288197
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 121028811
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
(3S)-N-(6-bromo-1,3-benzothiazol-2-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40884380

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide (CID 121082888) is N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)c1ccc2nsnc2c1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is CYCBNWNZJCCZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN4OS2/c15-8-2-4-10-12(6-8)21-14(16-10)17-13(20)7-1-3-9-11(5-7)19-22-18-9/h1-6H,(H,16,17,20).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 391.28 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 121082888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).