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

C12H7BrN2O2S — CID 896391

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1ccco1
InChIInChI=1S/C12H7BrN2O2S/c13-7-3-4-8-10(6-7)18-12(14-8)15-11(16)9-2-1-5-17-9/h1-6H,(H,14,15,16)
InChIKeyVSQWPWFIMGAUPU-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.90
Rot. Bonds2

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

N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 896391) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide
PubChem CID896391
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1ccco1
InChIInChI=1S/C12H7BrN2O2S/c13-7-3-4-8-10(6-7)18-12(14-8)15-11(16)9-2-1-5-17-9/h1-6H,(H,14,15,16)
InChIKeyVSQWPWFIMGAUPU-UHFFFAOYSA-N
XLogP3.90
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 896391) is N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)c1ccco1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is VSQWPWFIMGAUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-7-3-4-8-10(6-7)18-12(14-8)15-11(16)9-2-1-5-17-9/h1-6H,(H,14,15,16).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 323.17 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 896391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).