3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine

C18H23N3O2S — CID 22951313

IUPAC3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SCC2(CC3CCC(C3)C2)N1C
InChIInChI=1S/C18H23N3O2S/c1-12-7-15(21(22)23)5-6-16(12)19-17-20(2)18(11-24-17)9-13-3-4-14(8-13)10-18/h5-7,13-14H,3-4,8-11H2,1-2H3/b19-17-
InChIKeyUOBOLMQCYJRFAH-ZPHPHTNESA-N
MW345.47 g/mol
LogP4.52
Rot. Bonds2

About 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine

3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine (PubChem CID 22951313) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
PubChem CID22951313
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\SCC2(CC3CCC(C3)C2)N1C
InChIInChI=1S/C18H23N3O2S/c1-12-7-15(21(22)23)5-6-16(12)19-17-20(2)18(11-24-17)9-13-3-4-14(8-13)10-18/h5-7,13-14H,3-4,8-11H2,1-2H3/b19-17-
InChIKeyUOBOLMQCYJRFAH-ZPHPHTNESA-N
XLogP4.52
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
N-(2-methyl-4-nitrophenyl)-1-(2-methylprop-2-enyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316302
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
CID 18316181
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
4-cyclopentyl-N-(2-methyl-4-nitrophenyl)-4-azatricyclo[4.3.1.13,8]undecan-5-imine
CID 10292424
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
3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
CID 22951301
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine?
The IUPAC name of 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine (CID 22951313) is 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine.
What is the SMILES notation for 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine?
The canonical SMILES for 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1\SCC2(CC3CCC(C3)C2)N1C.
What is the InChIKey of 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine?
The InChIKey is UOBOLMQCYJRFAH-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-7-15(21(22)23)5-6-16(12)19-17-20(2)18(11-24-17)9-13-3-4-14(8-13)10-18/h5-7,13-14H,3-4,8-11H2,1-2H3/b19-17-.
What are the key properties of 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine?
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine has a molecular weight of 345.47 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine is sourced from PubChem (CID 22951313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).