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

C13H9BrN2O2S — CID 2101616

IUPAC5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIInChI=1S/C13H9BrN2O2S/c1-7-15-9-3-2-8(6-11(9)19-7)16-13(17)10-4-5-12(14)18-10/h2-6H,1H3,(H,16,17)
InChIKeyHBUCVXKBBXGWDJ-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.21
Rot. Bonds2

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

5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide (PubChem CID 2101616) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
PubChem CID2101616
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIInChI=1S/C13H9BrN2O2S/c1-7-15-9-3-2-8(6-11(9)19-7)16-13(17)10-4-5-12(14)18-10/h2-6H,1H3,(H,16,17)
InChIKeyHBUCVXKBBXGWDJ-UHFFFAOYSA-N
XLogP4.21
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide (CID 2101616) is 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide is Cc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1.
What is the InChIKey of 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide?
The InChIKey is HBUCVXKBBXGWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c1-7-15-9-3-2-8(6-11(9)19-7)16-13(17)10-4-5-12(14)18-10/h2-6H,1H3,(H,16,17).
What are the key properties of 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide?
5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide has a molecular weight of 337.20 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide is sourced from PubChem (CID 2101616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).