methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate

C15H11N3O3S — CID 1131192

IUPACmethyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H11N3O3S/c1-21-15(20)9-2-5-11(6-3-9)16-14(19)10-4-7-12-13(8-10)18-22-17-12/h2-8H,1H3,(H,16,19)
InChIKeyPHQICYBJEZAHDF-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.73
Rot. Bonds3

About methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate

methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate (PubChem CID 1131192) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
PubChem CID1131192
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Namemethyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H11N3O3S/c1-21-15(20)9-2-5-11(6-3-9)16-14(19)10-4-7-12-13(8-10)18-22-17-12/h2-8H,1H3,(H,16,19)
InChIKeyPHQICYBJEZAHDF-UHFFFAOYSA-N
XLogP2.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
The IUPAC name of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate (CID 1131192) is methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
The InChIKey is PHQICYBJEZAHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-21-15(20)9-2-5-11(6-3-9)16-14(19)10-4-7-12-13(8-10)18-22-17-12/h2-8H,1H3,(H,16,19).
What are the key properties of methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate has a molecular weight of 313.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate is sourced from PubChem (CID 1131192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).