N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide

C14H10N4O3S — CID 708668

IUPACN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O3S/c1-8-2-7-11-13(17-22-16-11)12(8)15-14(19)9-3-5-10(6-4-9)18(20)21/h2-7H,1H3,(H,15,19)
InChIKeyKBCSQPZWZDYETK-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.16
Rot. Bonds3

About N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide (PubChem CID 708668) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide
PubChem CID708668
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O3S/c1-8-2-7-11-13(17-22-16-11)12(8)15-14(19)9-3-5-10(6-4-9)18(20)21/h2-7H,1H3,(H,15,19)
InChIKeyKBCSQPZWZDYETK-UHFFFAOYSA-N
XLogP3.16
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide (CID 708668) is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide is Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide?
The InChIKey is KBCSQPZWZDYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c1-8-2-7-11-13(17-22-16-11)12(8)15-14(19)9-3-5-10(6-4-9)18(20)21/h2-7H,1H3,(H,15,19).
What are the key properties of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide?
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide has a molecular weight of 314.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 708668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).