N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide

C13H8ClN3OS — CID 773427

IUPACN-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C13H8ClN3OS/c14-9-2-4-10(5-3-9)15-13(18)8-1-6-11-12(7-8)17-19-16-11/h1-7H,(H,15,18)
InChIKeyGTCOEVUKBQIDMJ-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.60
Rot. Bonds2

About N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 773427) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID773427
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC NameN-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C13H8ClN3OS/c14-9-2-4-10(5-3-9)15-13(18)8-1-6-11-12(7-8)17-19-16-11/h1-7H,(H,15,18)
InChIKeyGTCOEVUKBQIDMJ-UHFFFAOYSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide
CID 4993445
N-(2,4-dimethylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 24789803
N-(2-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 24790967
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-[4-(dimethylamino)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 753013
N-(tert-butyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1241089
Benzo[1,2,5]thiadiazole-5-carboxylic acid [3-chloro-2-(4-ethyl-piperazin-1-yl)-phenyl]-amide
CID 2031434
N-(4-chlorophenyl)-1-methyl-1H-benzotriazole-5-carboxamide
CID 3155651
N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazole-7-carboxamide
CID 72190747
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 684863
N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1238373
N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 4794261

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 773427) is N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1ccc(Cl)cc1)c1ccc2nsnc2c1.
What is the InChIKey of N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is GTCOEVUKBQIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3OS/c14-9-2-4-10(5-3-9)15-13(18)8-1-6-11-12(7-8)17-19-16-11/h1-7H,(H,15,18).
What are the key properties of N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 289.75 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 773427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).