N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide

C16H11N5OS2 — CID 35570127

IUPACN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3ccc4nsnc4c3)s2)cc1
InChIInChI=1S/C16H11N5OS2/c1-9-2-4-10(5-3-9)15-18-19-16(23-15)17-14(22)11-6-7-12-13(8-11)21-24-20-12/h2-8H,1H3,(H,17,19,22)
InChIKeyTZQDTSQBBLFWDL-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.77
Rot. Bonds3

About N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 35570127) has the molecular formula C16H11N5OS2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID35570127
Molecular FormulaC16H11N5OS2
Molecular Weight353.43 g/mol
Exact Mass353.04
IUPAC NameN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3ccc4nsnc4c3)s2)cc1
InChIInChI=1S/C16H11N5OS2/c1-9-2-4-10(5-3-9)15-18-19-16(23-15)17-14(22)11-6-7-12-13(8-11)21-24-20-12/h2-8H,1H3,(H,17,19,22)
InChIKeyTZQDTSQBBLFWDL-UHFFFAOYSA-N
XLogP3.77
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16813790
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 743085
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
2,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100644344
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45020577
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
4-methyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3621803
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
2,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 16644458

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide (CID 35570127) is N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc(-c2nnc(NC(=O)c3ccc4nsnc4c3)s2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is TZQDTSQBBLFWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS2/c1-9-2-4-10(5-3-9)15-18-19-16(23-15)17-14(22)11-6-7-12-13(8-11)21-24-20-12/h2-8H,1H3,(H,17,19,22).
What are the key properties of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 35570127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).