ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate

C19H25N3O2S — CID 71250686

IUPACethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(C)c(/N=C/N(C)CC)cc2C)n1
InChIInChI=1S/C19H25N3O2S/c1-6-22(5)12-20-16-9-13(3)15(8-14(16)4)10-18-21-17(11-25-18)19(23)24-7-2/h8-9,11-12H,6-7,10H2,1-5H3/b20-12+
InChIKeyPEMJXUNDWLKNEM-UDWIEESQSA-N
MW359.50 g/mol
LogP4.14
Rot. Bonds7

About ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 71250686) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID71250686
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nameethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2cc(C)c(/N=C/N(C)CC)cc2C)n1
InChIInChI=1S/C19H25N3O2S/c1-6-22(5)12-20-16-9-13(3)15(8-14(16)4)10-18-21-17(11-25-18)19(23)24-7-2/h8-9,11-12H,6-7,10H2,1-5H3/b20-12+
InChIKeyPEMJXUNDWLKNEM-UDWIEESQSA-N
XLogP4.14
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 ≤ 54.14
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 ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate (CID 71250686) is ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2cc(C)c(/N=C/N(C)CC)cc2C)n1.
What is the InChIKey of ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PEMJXUNDWLKNEM-UDWIEESQSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-6-22(5)12-20-16-9-13(3)15(8-14(16)4)10-18-21-17(11-25-18)19(23)24-7-2/h8-9,11-12H,6-7,10H2,1-5H3/b20-12+.
What are the key properties of ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71250686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).