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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Related Compounds

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CID 44326150
Ethyl 1-(3-aminophenyl)-2-methyl-5-phenyl-pyrrole-3-carboxylate
CID 491837
Methyl 5-methylindolo[3,2-b]quinoline-11-carboxylate
CID 9971458
Ethyl 1-(3-azidophenyl)-2-methyl-5-phenyl-pyrrole-3-carboxylate
CID 491838
Methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate
CID 10923795
Methyl 5,6-diphenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
CID 11046370
Dimethyl 6-methyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,5-dicarboxylate
CID 12216697
Methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 15732865
methyl 2-(9H-carbazol-9-yl)benzoate
CID 45071617
Methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate
CID 13449074
Ethyl 1-[2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102196270
ethyl 2-methyl-5H-pyrido[3,2-b]indole-4-carboxylate
CID 138968963

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).