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

C19H23FN4OS — CID 135439834

IUPAC5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCC/N=C1/NN=C(c2cc(C)n(-c3ccccc3F)c2C)CS1
InChIInChI=1S/C19H23FN4OS/c1-13-11-15(14(2)24(13)18-8-5-4-7-16(18)20)17-12-26-19(23-22-17)21-9-6-10-25-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,21,23)
InChIKeyNLBCTXFSWJUTED-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.67
Rot. Bonds6

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

5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135439834) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135439834
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCC/N=C1/NN=C(c2cc(C)n(-c3ccccc3F)c2C)CS1
InChIInChI=1S/C19H23FN4OS/c1-13-11-15(14(2)24(13)18-8-5-4-7-16(18)20)17-12-26-19(23-22-17)21-9-6-10-25-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,21,23)
InChIKeyNLBCTXFSWJUTED-UHFFFAOYSA-N
XLogP3.67
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135439834) is 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COCCC/N=C1/NN=C(c2cc(C)n(-c3ccccc3F)c2C)CS1.
What is the InChIKey of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is NLBCTXFSWJUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-13-11-15(14(2)24(13)18-8-5-4-7-16(18)20)17-12-26-19(23-22-17)21-9-6-10-25-3/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,21,23).
What are the key properties of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 374.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135439834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).