N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide

C14H11N3O2S — CID 3163527

IUPACN-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C14H11N3O2S/c1-19-11-4-2-3-10(8-11)15-14(18)9-5-6-12-13(7-9)17-20-16-12/h2-8H,1H3,(H,15,18)
InChIKeyHZHJSRGQQXQVKL-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.95
Rot. Bonds3

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

N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 3163527) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID3163527
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC NameN-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1cccc(NC(=O)c2ccc3nsnc3c2)c1
InChIInChI=1S/C14H11N3O2S/c1-19-11-4-2-3-10(8-11)15-14(18)9-5-6-12-13(7-9)17-20-16-12/h2-8H,1H3,(H,15,18)
InChIKeyHZHJSRGQQXQVKL-UHFFFAOYSA-N
XLogP2.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 3163527) is N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide is COc1cccc(NC(=O)c2ccc3nsnc3c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is HZHJSRGQQXQVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-19-11-4-2-3-10(8-11)15-14(18)9-5-6-12-13(7-9)17-20-16-12/h2-8H,1H3,(H,15,18).
What are the key properties of N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 3163527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).