N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide

C10H8BrN3O2S — CID 3025599

IUPACN'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide
SMILESCNC(=O)C(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrN3O2S/c1-12-8(15)9(16)14-10-13-6-3-2-5(11)4-7(6)17-10/h2-4H,1H3,(H,12,15)(H,13,14,16)
InChIKeyCAHHZWIMGMIKJV-UHFFFAOYSA-N
MW314.16 g/mol
LogP1.74
Rot. Bonds1

About N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide

N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide (PubChem CID 3025599) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide.

Molecular Properties

Compound NameN'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide
PubChem CID3025599
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC NameN'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide
SMILESCNC(=O)C(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C10H8BrN3O2S/c1-12-8(15)9(16)14-10-13-6-3-2-5(11)4-7(6)17-10/h2-4H,1H3,(H,12,15)(H,13,14,16)
InChIKeyCAHHZWIMGMIKJV-UHFFFAOYSA-N
XLogP1.74
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide?
The IUPAC name of N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide (CID 3025599) is N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide.
What is the SMILES notation for N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide?
The canonical SMILES for N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide is CNC(=O)C(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide?
The InChIKey is CAHHZWIMGMIKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c1-12-8(15)9(16)14-10-13-6-3-2-5(11)4-7(6)17-10/h2-4H,1H3,(H,12,15)(H,13,14,16).
What are the key properties of N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide?
N'-(6-bromo-1,3-benzothiazol-2-yl)-N-methyloxamide has a molecular weight of 314.16 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 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)-N-methyloxamide is sourced from PubChem (CID 3025599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).