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

C15H11N3O3S — CID 26817794

IUPACmethyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2snnc2c1
InChIInChI=1S/C15H11N3O3S/c1-21-15(20)10-4-2-3-5-11(10)16-14(19)9-6-7-13-12(8-9)17-18-22-13/h2-8H,1H3,(H,16,19)
InChIKeyPCNILRDLOFEEFI-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.73
Rot. Bonds3

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

methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate (PubChem CID 26817794) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
PubChem CID26817794
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Namemethyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2snnc2c1
InChIInChI=1S/C15H11N3O3S/c1-21-15(20)10-4-2-3-5-11(10)16-14(19)9-6-7-13-12(8-9)17-18-22-13/h2-8H,1H3,(H,16,19)
InChIKeyPCNILRDLOFEEFI-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

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Related Compounds

N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
CID 17099248
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]benzoate
CID 115659778
methyl 2-[[4-(4-methylphenyl)thiadiazole-5-carbonyl]amino]benzoate
CID 100748907
methyl 2-(pyridazine-4-carbonylamino)benzoate
CID 112706538
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
methyl 2-[(2-morpholin-4-yl-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 46261528
methyl 2-[[4-(methanesulfonamido)-3-methylbenzoyl]amino]benzoate
CID 19062657

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate?
The IUPAC name of methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate (CID 26817794) is methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate?
The canonical SMILES for methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate is COC(=O)c1ccccc1NC(=O)c1ccc2snnc2c1.
What is the InChIKey of methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate?
The InChIKey is PCNILRDLOFEEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-21-15(20)10-4-2-3-5-11(10)16-14(19)9-6-7-13-12(8-9)17-18-22-13/h2-8H,1H3,(H,16,19).
What are the key properties of methyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate?
methyl 2-(1,2,3-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 2-(1,2,3-benzothiadiazole-5-carbonylamino)benzoate is sourced from PubChem (CID 26817794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).