methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate

C22H26N4O3S — CID 135512284

IUPACmethyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3=NN/C(=N/CC4CCCO4)SC3)c2C)cc1
InChIInChI=1S/C22H26N4O3S/c1-14-11-19(15(2)26(14)17-8-6-16(7-9-17)21(27)28-3)20-13-30-22(25-24-20)23-12-18-5-4-10-29-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,23,25)
InChIKeyCJDCLJAGDUIMPC-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate (PubChem CID 135512284) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
PubChem CID135512284
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3=NN/C(=N/CC4CCCO4)SC3)c2C)cc1
InChIInChI=1S/C22H26N4O3S/c1-14-11-19(15(2)26(14)17-8-6-16(7-9-17)21(27)28-3)20-13-30-22(25-24-20)23-12-18-5-4-10-29-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,23,25)
InChIKeyCJDCLJAGDUIMPC-UHFFFAOYSA-N
XLogP3.46
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672759
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135767658
methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 135504001
dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 135402353
5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672731
N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672880
5-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672777
5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692295
N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802897
N-(3,4-dichlorophenyl)-5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135892986
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate (CID 135512284) is methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C3=NN/C(=N/CC4CCCO4)SC3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate?
The InChIKey is CJDCLJAGDUIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-11-19(15(2)26(14)17-8-6-16(7-9-17)21(27)28-3)20-13-30-22(25-24-20)23-12-18-5-4-10-29-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate has a molecular weight of 426.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 135512284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).