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

C20H25ClN4OS — CID 135512264

IUPAC5-[1-[(2-chlorophenyl)methyl]-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(Cc3ccccc3Cl)c2C)CS1
InChIInChI=1S/C20H25ClN4OS/c1-14-11-17(15(2)25(14)12-16-7-4-5-8-18(16)21)19-13-27-20(24-23-19)22-9-6-10-26-3/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,24)
InChIKeyZARBXUOTLHEELY-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.24
Rot. Bonds7

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

5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512264) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512264
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name5-[1-[(2-chlorophenyl)methyl]-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(Cc3ccccc3Cl)c2C)CS1
InChIInChI=1S/C20H25ClN4OS/c1-14-11-17(15(2)25(14)12-16-7-4-5-8-18(16)21)19-13-27-20(24-23-19)22-9-6-10-26-3/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,24)
InChIKeyZARBXUOTLHEELY-UHFFFAOYSA-N
XLogP4.24
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512264) is 5-[1-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-[(2-chlorophenyl)methyl]-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(Cc3ccccc3Cl)c2C)CS1.
What is the InChIKey of 5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ZARBXUOTLHEELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-14-11-17(15(2)25(14)12-16-7-4-5-8-18(16)21)19-13-27-20(24-23-19)22-9-6-10-26-3/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,24).
What are the key properties of 5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 404.97 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).