5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine

C16H21N3O2S — CID 18316181

IUPAC5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
SMILESC=C(C)CN1CC(C)(C)S/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H21N3O2S/c1-11(2)9-18-10-16(4,5)22-15(18)17-14-7-6-13(19(20)21)8-12(14)3/h6-8H,1,9-10H2,2-5H3/b17-15-
InChIKeyJZWYLUGQFWANKR-ICFOKQHNSA-N
MW319.43 g/mol
LogP4.29
Rot. Bonds4

About 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine

5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine (PubChem CID 18316181) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
PubChem CID18316181
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
SMILESC=C(C)CN1CC(C)(C)S/C1=N\c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H21N3O2S/c1-11(2)9-18-10-16(4,5)22-15(18)17-14-7-6-13(19(20)21)8-12(14)3/h6-8H,1,9-10H2,2-5H3/b17-15-
InChIKeyJZWYLUGQFWANKR-ICFOKQHNSA-N
XLogP4.29
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-nitrophenyl)-1-(2-methylprop-2-enyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316302
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
5-[3-[4,4-dimethyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]-2-methylprop-1-enyl]-3,4,4-trimethyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 142006993
(Z)-3-ethoxy-4-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]but-2-enal
CID 142006966
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone
CID 2406346

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine (CID 18316181) is 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine is C=C(C)CN1CC(C)(C)S/C1=N\c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine?
The InChIKey is JZWYLUGQFWANKR-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)9-18-10-16(4,5)22-15(18)17-14-7-6-13(19(20)21)8-12(14)3/h6-8H,1,9-10H2,2-5H3/b17-15-.
What are the key properties of 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine?
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine has a molecular weight of 319.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 18316181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).