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

C27H33N3O2S — CID 71250652

IUPACtert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate
SMILESCc1ccc(-c2csc(Cc3cc(C)c(/N=C/N(C)CC(=O)OC(C)(C)C)cc3C)n2)cc1
InChIInChI=1S/C27H33N3O2S/c1-18-8-10-21(11-9-18)24-16-33-25(29-24)14-22-12-20(3)23(13-19(22)2)28-17-30(7)15-26(31)32-27(4,5)6/h8-13,16-17H,14-15H2,1-7H3/b28-17+
InChIKeyHJTSSNPJOXKKGT-OGLMXYFKSA-N
MW463.65 g/mol
LogP6.26
Rot. Bonds7

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

tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate (PubChem CID 71250652) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate
PubChem CID71250652
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Nametert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate
SMILESCc1ccc(-c2csc(Cc3cc(C)c(/N=C/N(C)CC(=O)OC(C)(C)C)cc3C)n2)cc1
InChIInChI=1S/C27H33N3O2S/c1-18-8-10-21(11-9-18)24-16-33-25(29-24)14-22-12-20(3)23(13-19(22)2)28-17-30(7)15-26(31)32-27(4,5)6/h8-13,16-17H,14-15H2,1-7H3/b28-17+
InChIKeyHJTSSNPJOXKKGT-OGLMXYFKSA-N
XLogP6.26
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.26
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 tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate (CID 71250652) is tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate is Cc1ccc(-c2csc(Cc3cc(C)c(/N=C/N(C)CC(=O)OC(C)(C)C)cc3C)n2)cc1.
What is the InChIKey of tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
The InChIKey is HJTSSNPJOXKKGT-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-18-8-10-21(11-9-18)24-16-33-25(29-24)14-22-12-20(3)23(13-19(22)2)28-17-30(7)15-26(31)32-27(4,5)6/h8-13,16-17H,14-15H2,1-7H3/b28-17+.
What are the key properties of tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate?
tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate has a molecular weight of 463.65 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]iminomethyl-methylamino]acetate is sourced from PubChem (CID 71250652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).