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

C19H25N3O2S — CID 71250691

IUPAC[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)=O)cs2)cc1C
InChIInChI=1S/C19H25N3O2S/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/b20-12+
InChIKeyXSIKDQJIEWBCKO-UDWIEESQSA-N
MW359.50 g/mol
LogP4.03
Rot. Bonds7

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

[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate (PubChem CID 71250691) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
PubChem CID71250691
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)=O)cs2)cc1C
InChIInChI=1S/C19H25N3O2S/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/b20-12+
InChIKeyXSIKDQJIEWBCKO-UDWIEESQSA-N
XLogP4.03
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.03
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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Related Compounds

[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride
CID 90185071
N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride
CID 90185197
N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 90185190
N-ethyl-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 90185005
N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 174792870
N-ethyl-N'-[4-[[4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90185171
N'-[2,5-dimethyl-4-[[4-(2-methylpyrimidin-5-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 90185106
N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71250695
N'-[4-[[4-(2,3-dihydropyrazin-5-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163736430
N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71493914
N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 90185492
[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methanol;[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate
CID 158950943

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?
The IUPAC name of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate (CID 71250691) is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate is CCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)=O)cs2)cc1C.
What is the InChIKey of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is XSIKDQJIEWBCKO-UDWIEESQSA-N. The full InChI is InChI=1S/C19H25N3O2S/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/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?
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 359.50 g/mol, XLogP of 4.03, 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 is sourced from PubChem (CID 71250691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).