[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone

C20H20N4O5S — CID 2406346

IUPAC[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone
SMILESCc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H20N4O5S/c1-12-5-6-17(13(2)7-12)21-19-22(20(3,4)11-30-19)18(25)14-8-15(23(26)27)10-16(9-14)24(28)29/h5-10H,11H2,1-4H3/b21-19-
InChIKeyJJNBMMHHFCOIRP-VZCXRCSSSA-N
MW428.47 g/mol
LogP4.78
Rot. Bonds4

About [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone

[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 2406346) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone
PubChem CID2406346
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone
SMILESCc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H20N4O5S/c1-12-5-6-17(13(2)7-12)21-19-22(20(3,4)11-30-19)18(25)14-8-15(23(26)27)10-16(9-14)24(28)29/h5-10H,11H2,1-4H3/b21-19-
InChIKeyJJNBMMHHFCOIRP-VZCXRCSSSA-N
XLogP4.78
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
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
5,5-dimethyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylprop-2-enyl)-1,3-thiazolidin-2-imine
CID 18316181
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
CID 3688656
N-(2-methyl-4-nitrophenyl)-1-(2-methylprop-2-enyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 18316302
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
CID 78167756
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
2-[(2,4-dimethylphenyl)iminomethyl]-6-methyl-4-nitrophenol
CID 902425

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone (CID 2406346) is [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone is Cc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is JJNBMMHHFCOIRP-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-12-5-6-17(13(2)7-12)21-19-22(20(3,4)11-30-19)18(25)14-8-15(23(26)27)10-16(9-14)24(28)29/h5-10H,11H2,1-4H3/b21-19-.
What are the key properties of [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone?
[2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 428.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)imino-4,4-dimethyl-1,3-thiazolidin-3-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 2406346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).