5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H22N4OS — CID 135482421

IUPAC5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCn1c(C)cc(C2=NN/C(=N/c3ccccc3)SC2)c1C
InChIInChI=1S/C18H22N4OS/c1-13-11-16(14(2)22(13)9-10-23-3)17-12-24-18(21-20-17)19-15-7-5-4-6-8-15/h4-8,11H,9-10,12H2,1-3H3,(H,19,21)
InChIKeyMHFCLIYPOZOCGJ-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.48
Rot. Bonds5

About 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135482421) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135482421
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCn1c(C)cc(C2=NN/C(=N/c3ccccc3)SC2)c1C
InChIInChI=1S/C18H22N4OS/c1-13-11-16(14(2)22(13)9-10-23-3)17-12-24-18(21-20-17)19-15-7-5-4-6-8-15/h4-8,11H,9-10,12H2,1-3H3,(H,19,21)
InChIKeyMHFCLIYPOZOCGJ-UHFFFAOYSA-N
XLogP3.48
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135482421) is 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is COCCn1c(C)cc(C2=NN/C(=N/c3ccccc3)SC2)c1C.
What is the InChIKey of 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is MHFCLIYPOZOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-11-16(14(2)22(13)9-10-23-3)17-12-24-18(21-20-17)19-15-7-5-4-6-8-15/h4-8,11H,9-10,12H2,1-3H3,(H,19,21).
What are the key properties of 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 342.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135482421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).