ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate

C22H32N3O3S+ — CID 7614984

IUPACethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2c(C)cccc2C)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C22H31N3O3S/c1-4-28-20(26)15-19-16-29-22(23-21-17(2)7-5-8-18(21)3)25(19)10-6-9-24-11-13-27-14-12-24/h5,7-8,16H,4,6,9-15H2,1-3H3/p+1/b23-22-
InChIKeySTQJDFLVIBHZFU-FCQUAONHSA-O
MW418.58 g/mol
LogP1.81
Rot. Bonds8

About ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate (PubChem CID 7614984) has the molecular formula C22H32N3O3S+ and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
PubChem CID7614984
Molecular FormulaC22H32N3O3S+
Molecular Weight418.58 g/mol
Exact Mass418.22
IUPAC Nameethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2c(C)cccc2C)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C22H31N3O3S/c1-4-28-20(26)15-19-16-29-22(23-21-17(2)7-5-8-18(21)3)25(19)10-6-9-24-11-13-27-14-12-24/h5,7-8,16H,4,6,9-15H2,1-3H3/p+1/b23-22-
InChIKeySTQJDFLVIBHZFU-FCQUAONHSA-O
XLogP1.81
TPSA57.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate (CID 7614984) is ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1cs/c(=N\c2c(C)cccc2C)n1CCC[NH+]1CCOCC1.
What is the InChIKey of ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is STQJDFLVIBHZFU-FCQUAONHSA-O. The full InChI is InChI=1S/C22H31N3O3S/c1-4-28-20(26)15-19-16-29-22(23-21-17(2)7-5-8-18(21)3)25(19)10-6-9-24-11-13-27-14-12-24/h5,7-8,16H,4,6,9-15H2,1-3H3/p+1/b23-22-.
What are the key properties of ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 418.58 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7614984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).