4-bromo-1,3-benzothiazole-7-carboxamide

C8H5BrN2OS — CID 163381215

IUPAC4-bromo-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)c1ccc(Br)c2ncsc12
InChIInChI=1S/C8H5BrN2OS/c9-5-2-1-4(8(10)12)7-6(5)11-3-13-7/h1-3H,(H2,10,12)
InChIKeyVRGUMGKTOCZAIT-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.16
Rot. Bonds1

About 4-bromo-1,3-benzothiazole-7-carboxamide

4-bromo-1,3-benzothiazole-7-carboxamide (PubChem CID 163381215) has the molecular formula C8H5BrN2OS and a molecular weight of 257.11 g/mol. Its IUPAC name is 4-bromo-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-benzothiazole-7-carboxamide
PubChem CID163381215
Molecular FormulaC8H5BrN2OS
Molecular Weight257.11 g/mol
Exact Mass255.93
IUPAC Name4-bromo-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)c1ccc(Br)c2ncsc12
InChIInChI=1S/C8H5BrN2OS/c9-5-2-1-4(8(10)12)7-6(5)11-3-13-7/h1-3H,(H2,10,12)
InChIKeyVRGUMGKTOCZAIT-UHFFFAOYSA-N
XLogP2.16
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1,3-benzothiazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 4-bromo-1,3-benzothiazole-7-carboxamide (CID 163381215) is 4-bromo-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 4-bromo-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 4-bromo-1,3-benzothiazole-7-carboxamide is NC(=O)c1ccc(Br)c2ncsc12.
What is the InChIKey of 4-bromo-1,3-benzothiazole-7-carboxamide?
The InChIKey is VRGUMGKTOCZAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2OS/c9-5-2-1-4(8(10)12)7-6(5)11-3-13-7/h1-3H,(H2,10,12).
What are the key properties of 4-bromo-1,3-benzothiazole-7-carboxamide?
4-bromo-1,3-benzothiazole-7-carboxamide has a molecular weight of 257.11 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163381215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).