N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide

C15H9Cl4N3OS — CID 16559914

IUPACN-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1nc2ccccc2s1
InChIInChI=1S/C15H9Cl4N3OS/c1-2-22(15-20-7-5-3-4-6-8(7)24-15)14(23)12-10(17)9(16)11(18)13(19)21-12/h3-6H,2H2,1H3
InChIKeyLWDLJBOWHMBEEW-UHFFFAOYSA-N
MW421.14 g/mol
LogP5.97
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide (PubChem CID 16559914) has the molecular formula C15H9Cl4N3OS and a molecular weight of 421.14 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide
PubChem CID16559914
Molecular FormulaC15H9Cl4N3OS
Molecular Weight421.14 g/mol
Exact Mass418.92
IUPAC NameN-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1nc2ccccc2s1
InChIInChI=1S/C15H9Cl4N3OS/c1-2-22(15-20-7-5-3-4-6-8(7)24-15)14(23)12-10(17)9(16)11(18)13(19)21-12/h3-6H,2H2,1H3
InChIKeyLWDLJBOWHMBEEW-UHFFFAOYSA-N
XLogP5.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.14
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
CID 16559857
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,6-difluorobenzamide
CID 30797487
N-(1,3-benzothiazol-2-yl)-N-ethylthiophene-2-carboxamide
CID 43022086
N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 34189759
N-(1,3-benzothiazol-2-yl)-4,5-dibromo-N-ethylthiophene-2-carboxamide
CID 16559957
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-iodobenzamide
CID 34189654
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-methyl-1,2-oxazole-5-carboxamide
CID 34191800
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(dimethylsulfamoyl)-N-ethylbenzamide
CID 18193284
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
N-(1,3-benzothiazol-2-yl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 18193231
N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfonyl)-N-ethylbenzamide
CID 18193276

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide (CID 16559914) is N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide is CCN(C(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide?
The InChIKey is LWDLJBOWHMBEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4N3OS/c1-2-22(15-20-7-5-3-4-6-8(7)24-15)14(23)12-10(17)9(16)11(18)13(19)21-12/h3-6H,2H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide has a molecular weight of 421.14 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrachloro-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 16559914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).