methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H27N5O4S2 — CID 135504001

IUPACmethyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3=NN/C(=N/c4cccc(S(=O)(=O)N(C)C)c4)SC3)c2C)cc1
InChIInChI=1S/C25H27N5O4S2/c1-16-13-22(17(2)30(16)20-11-9-18(10-12-20)24(31)34-5)23-15-35-25(28-27-23)26-19-7-6-8-21(14-19)36(32,33)29(3)4/h6-14H,15H2,1-5H3,(H,26,28)
InChIKeyVJFFOJJBFNBMDI-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.86
Rot. Bonds6

About methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 135504001) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID135504001
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC Namemethyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C3=NN/C(=N/c4cccc(S(=O)(=O)N(C)C)c4)SC3)c2C)cc1
InChIInChI=1S/C25H27N5O4S2/c1-16-13-22(17(2)30(16)20-11-9-18(10-12-20)24(31)34-5)23-15-35-25(28-27-23)26-19-7-6-8-21(14-19)36(32,33)29(3)4/h6-14H,15H2,1-5H3,(H,26,28)
InChIKeyVJFFOJJBFNBMDI-UHFFFAOYSA-N
XLogP3.86
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of 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) is methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C3=NN/C(=N/c4cccc(S(=O)(=O)N(C)C)c4)SC3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is VJFFOJJBFNBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-16-13-22(17(2)30(16)20-11-9-18(10-12-20)24(31)34-5)23-15-35-25(28-27-23)26-19-7-6-8-21(14-19)36(32,33)29(3)4/h6-14H,15H2,1-5H3,(H,26,28).
What are the key properties of methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 525.66 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[3-(dimethylsulfamoyl)phenyl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 135504001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).