N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide

C10H7ClF2N2OS — CID 86817053

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
SMILESO=C(NCc1nc2ccccc2s1)C(F)(F)Cl
InChIInChI=1S/C10H7ClF2N2OS/c11-10(12,13)9(16)14-5-8-15-6-3-1-2-4-7(6)17-8/h1-4H,5H2,(H,14,16)
InChIKeyUZKOWVXZGSKPOO-UHFFFAOYSA-N
MW276.70 g/mol
LogP2.74
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide (PubChem CID 86817053) has the molecular formula C10H7ClF2N2OS and a molecular weight of 276.70 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
PubChem CID86817053
Molecular FormulaC10H7ClF2N2OS
Molecular Weight276.70 g/mol
Exact Mass275.99
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
SMILESO=C(NCc1nc2ccccc2s1)C(F)(F)Cl
InChIInChI=1S/C10H7ClF2N2OS/c11-10(12,13)9(16)14-5-8-15-6-3-1-2-4-7(6)17-8/h1-4H,5H2,(H,14,16)
InChIKeyUZKOWVXZGSKPOO-UHFFFAOYSA-N
XLogP2.74
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 52.74
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

N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78778260
1-(1,3-benzothiazol-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46493869
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide (CID 86817053) is N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide is O=C(NCc1nc2ccccc2s1)C(F)(F)Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide?
The InChIKey is UZKOWVXZGSKPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2N2OS/c11-10(12,13)9(16)14-5-8-15-6-3-1-2-4-7(6)17-8/h1-4H,5H2,(H,14,16).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide has a molecular weight of 276.70 g/mol, XLogP of 2.74, 3 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-ylmethyl)-2-chloro-2,2-difluoroacetamide is sourced from PubChem (CID 86817053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).