methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate

C19H15N3O2S — CID 917127

IUPACmethyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2cccc3nsnc23)c1C
InChIInChI=1S/C19H15N3O2S/c1-12-14(19(23)24-2)11-17(13-7-4-3-5-8-13)22(12)16-10-6-9-15-18(16)21-25-20-15/h3-11H,1-2H3
InChIKeyNJJLNLIKKYVQFZ-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.24
Rot. Bonds3

About methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate

methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 917127) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID917127
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Namemethyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2cccc3nsnc23)c1C
InChIInChI=1S/C19H15N3O2S/c1-12-14(19(23)24-2)11-17(13-7-4-3-5-8-13)22(12)16-10-6-9-15-18(16)21-25-20-15/h3-11H,1-2H3
InChIKeyNJJLNLIKKYVQFZ-UHFFFAOYSA-N
XLogP4.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate (CID 917127) is methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate is COC(=O)c1cc(-c2ccccc2)n(-c2cccc3nsnc23)c1C.
What is the InChIKey of methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is NJJLNLIKKYVQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-12-14(19(23)24-2)11-17(13-7-4-3-5-8-13)22(12)16-10-6-9-15-18(16)21-25-20-15/h3-11H,1-2H3.
What are the key properties of methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate?
methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,1,3-benzothiadiazol-4-yl)-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 917127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).