methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate

C24H27N3O2S — CID 71250710

IUPACmethyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate
SMILESCOC(=O)CN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C
InChIInChI=1S/C24H27N3O2S/c1-16-6-8-19(9-7-16)22-14-30-23(26-22)12-20-10-18(3)21(11-17(20)2)25-15-27(4)13-24(28)29-5/h6-11,14-15H,12-13H2,1-5H3/b25-15+
InChIKeyONGJKAIIRUCVKF-MFKUBSTISA-N
MW421.57 g/mol
LogP5.09
Rot. Bonds7

About methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate

methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate (PubChem CID 71250710) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate
PubChem CID71250710
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Namemethyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate
SMILESCOC(=O)CN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C
InChIInChI=1S/C24H27N3O2S/c1-16-6-8-19(9-7-16)22-14-30-23(26-22)12-20-10-18(3)21(11-17(20)2)25-15-27(4)13-24(28)29-5/h6-11,14-15H,12-13H2,1-5H3/b25-15+
InChIKeyONGJKAIIRUCVKF-MFKUBSTISA-N
XLogP5.09
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
The IUPAC name of methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate (CID 71250710) is methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate is COC(=O)CN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C.
What is the InChIKey of methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
The InChIKey is ONGJKAIIRUCVKF-MFKUBSTISA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-6-8-19(9-7-16)22-14-30-23(26-22)12-20-10-18(3)21(11-17(20)2)25-15-27(4)13-24(28)29-5/h6-11,14-15H,12-13H2,1-5H3/b25-15+.
What are the key properties of methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate has a molecular weight of 421.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate is sourced from PubChem (CID 71250710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).