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

C15H12N4O2S — CID 2037551

IUPACN-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H12N4O2S/c1-9(20)16-11-3-5-12(6-4-11)17-15(21)10-2-7-13-14(8-10)19-22-18-13/h2-8H,1H3,(H,16,20)(H,17,21)
InChIKeyTWFGPJDBOGJHNN-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.90
Rot. Bonds3

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

N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 2037551) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID2037551
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC NameN-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H12N4O2S/c1-9(20)16-11-3-5-12(6-4-11)17-15(21)10-2-7-13-14(8-10)19-22-18-13/h2-8H,1H3,(H,16,20)(H,17,21)
InChIKeyTWFGPJDBOGJHNN-UHFFFAOYSA-N
XLogP2.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274164
N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274467
N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide
CID 26823481
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17099097
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122292441
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
N-(4-fluoro-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17099336
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122317139
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122299077

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 2037551) is N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide is CC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is TWFGPJDBOGJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-9(20)16-11-3-5-12(6-4-11)17-15(21)10-2-7-13-14(8-10)19-22-18-13/h2-8H,1H3,(H,16,20)(H,17,21).
What are the key properties of N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 2037551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).