methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate

C24H27N3O2S — CID 71250655

IUPACmethyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)OC)cc3)cs2)cc1C
InChIInChI=1S/C24H27N3O2S/c1-6-27(4)15-25-21-12-16(2)20(11-17(21)3)13-23-26-22(14-30-23)18-7-9-19(10-8-18)24(28)29-5/h7-12,14-15H,6,13H2,1-5H3/b25-15+
InChIKeyBSVUJPGYUICAMX-MFKUBSTISA-N
MW421.57 g/mol
LogP5.42
Rot. Bonds7

About methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate (PubChem CID 71250655) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate
PubChem CID71250655
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Namemethyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)OC)cc3)cs2)cc1C
InChIInChI=1S/C24H27N3O2S/c1-6-27(4)15-25-21-12-16(2)20(11-17(21)3)13-23-26-22(14-30-23)18-7-9-19(10-8-18)24(28)29-5/h7-12,14-15H,6,13H2,1-5H3/b25-15+
InChIKeyBSVUJPGYUICAMX-MFKUBSTISA-N
XLogP5.42
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 ≤ 55.42
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 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate (CID 71250655) is methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)OC)cc3)cs2)cc1C.
What is the InChIKey of methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is BSVUJPGYUICAMX-MFKUBSTISA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-6-27(4)15-25-21-12-16(2)20(11-17(21)3)13-23-26-22(14-30-23)18-7-9-19(10-8-18)24(28)29-5/h7-12,14-15H,6,13H2,1-5H3/b25-15+.
What are the key properties of methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 421.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 71250655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).