2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide

C10H9ClN2OS — CID 13497332

IUPAC2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide
SMILESCc1ccc2nsc(NC(=O)CCl)c2c1
InChIInChI=1S/C10H9ClN2OS/c1-6-2-3-8-7(4-6)10(15-13-8)12-9(14)5-11/h2-4H,5H2,1H3,(H,12,14)
InChIKeyNKIXVGPPNCGVCG-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.78
Rot. Bonds2

About 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide

2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide (PubChem CID 13497332) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide
PubChem CID13497332
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide
SMILESCc1ccc2nsc(NC(=O)CCl)c2c1
InChIInChI=1S/C10H9ClN2OS/c1-6-2-3-8-7(4-6)10(15-13-8)12-9(14)5-11/h2-4H,5H2,1H3,(H,12,14)
InChIKeyNKIXVGPPNCGVCG-UHFFFAOYSA-N
XLogP2.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
The IUPAC name of 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide (CID 13497332) is 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
The canonical SMILES for 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide is Cc1ccc2nsc(NC(=O)CCl)c2c1.
What is the InChIKey of 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
The InChIKey is NKIXVGPPNCGVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c1-6-2-3-8-7(4-6)10(15-13-8)12-9(14)5-11/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide?
2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide has a molecular weight of 240.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methyl-2,1-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 13497332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).