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

C19H27Cl2N3O2S — CID 90185071

IUPAC[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)=O)cs2)cc1C.Cl.Cl
InChIInChI=1S/C19H25N3O2S.2ClH/c1-6-22(5)12-20-18-8-13(2)16(7-14(18)3)9-19-21-17(11-25-19)10-24-15(4)23;;/h7-8,11-12H,6,9-10H2,1-5H3;2*1H/b20-12+;;
InChIKeyXFYHMUFIKCCQCA-FPIMHUBQSA-N
MW432.42 g/mol
LogP4.87
Rot. Bonds7

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

[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride (PubChem CID 90185071) has the molecular formula C19H27Cl2N3O2S and a molecular weight of 432.42 g/mol. Its IUPAC name is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride.

Molecular Properties

Compound Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride
PubChem CID90185071
Molecular FormulaC19H27Cl2N3O2S
Molecular Weight432.42 g/mol
Exact Mass431.12
IUPAC Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)=O)cs2)cc1C.Cl.Cl
InChIInChI=1S/C19H25N3O2S.2ClH/c1-6-22(5)12-20-18-8-13(2)16(7-14(18)3)9-19-21-17(11-25-19)10-24-15(4)23;;/h7-8,11-12H,6,9-10H2,1-5H3;2*1H/b20-12+;;
InChIKeyXFYHMUFIKCCQCA-FPIMHUBQSA-N
XLogP4.87
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.87
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 [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride?
The IUPAC name of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride (CID 90185071) is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride.
What is the SMILES notation for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride?
The canonical SMILES for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)=O)cs2)cc1C.Cl.Cl.
What is the InChIKey of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride?
The InChIKey is XFYHMUFIKCCQCA-FPIMHUBQSA-N. The full InChI is InChI=1S/C19H25N3O2S.2ClH/c1-6-22(5)12-20-18-8-13(2)16(7-14(18)3)9-19-21-17(11-25-19)10-24-15(4)23;;/h7-8,11-12H,6,9-10H2,1-5H3;2*1H/b20-12+;;.
What are the key properties of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride?
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride has a molecular weight of 432.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride is sourced from PubChem (CID 90185071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).