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

C17H24N4OS — CID 135672759

IUPAC5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCn1c(C)cc(C2=NN/C(=N/C[C@@H]3CCCO3)SC2)c1C
InChIInChI=1S/C17H24N4OS/c1-4-7-21-12(2)9-15(13(21)3)16-11-23-17(20-19-16)18-10-14-6-5-8-22-14/h4,9,14H,1,5-8,10-11H2,2-3H3,(H,18,20)/t14-/m0/s1
InChIKeyPTVZLNAYQFPQDB-AWEZNQCLSA-N
MW332.47 g/mol
LogP2.87
Rot. Bonds5

About 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

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 (PubChem CID 135672759) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672759
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC=CCn1c(C)cc(C2=NN/C(=N/C[C@@H]3CCCO3)SC2)c1C
InChIInChI=1S/C17H24N4OS/c1-4-7-21-12(2)9-15(13(21)3)16-11-23-17(20-19-16)18-10-14-6-5-8-22-14/h4,9,14H,1,5-8,10-11H2,2-3H3,(H,18,20)/t14-/m0/s1
InChIKeyPTVZLNAYQFPQDB-AWEZNQCLSA-N
XLogP2.87
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135400010
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
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-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512249
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-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672777
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
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-(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-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(C)cc(C2=NN/C(=N/C[C@@H]3CCCO3)SC2)c1C.
What is the InChIKey of 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?
The InChIKey is PTVZLNAYQFPQDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-7-21-12(2)9-15(13(21)3)16-11-23-17(20-19-16)18-10-14-6-5-8-22-14/h4,9,14H,1,5-8,10-11H2,2-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 332.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135672759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).