N-(1,3-benzothiazol-2-yl)-2-chloroacetamide

C9H7ClN2OS — CID 919418

IUPACN-(1,3-benzothiazol-2-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1nc2ccccc2s1
InChIInChI=1S/C9H7ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12,13)
InChIKeyCMUZFXFDVGLPGO-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.47
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-2-chloroacetamide

N-(1,3-benzothiazol-2-yl)-2-chloroacetamide (PubChem CID 919418) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-chloroacetamide
PubChem CID919418
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1nc2ccccc2s1
InChIInChI=1S/C9H7ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12,13)
InChIKeyCMUZFXFDVGLPGO-UHFFFAOYSA-N
XLogP2.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzo(d)thiazol-2-amine
CID 8706
Methabenzthiazuron
CID 29216
Benzthiazuron
CID 16007
N-(6-Nitro-2-benzothiazolyl)acetamide
CID 731719
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
2-Guanidinobenzothiazole
CID 17415
N-Methylbenzothiazol-2-amine
CID 28160
Anilinobenzothiazole
CID 230981
N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 959639
Bentaluron
CID 4408229
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
N-2-Benzothiazolylbenzeneacetamide
CID 591403

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloroacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloroacetamide (CID 919418) is N-(1,3-benzothiazol-2-yl)-2-chloroacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-chloroacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-chloroacetamide is O=C(CCl)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-chloroacetamide?
The InChIKey is CMUZFXFDVGLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c10-5-8(13)12-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12,13).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-chloroacetamide?
N-(1,3-benzothiazol-2-yl)-2-chloroacetamide has a molecular weight of 226.69 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-chloroacetamide is sourced from PubChem (CID 919418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).