ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate

C20H27N3O3S — CID 979840

IUPACethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCN2CCOCC2)c1C
InChIInChI=1S/C20H27N3O3S/c1-4-26-19(24)18-16(3)23(10-9-22-11-13-25-14-12-22)20(27-18)21-17-7-5-15(2)6-8-17/h5-8H,4,9-14H2,1-3H3/b21-20-
InChIKeyJVJAKFZVIHNNGW-MRCUWXFGSA-N
MW389.52 g/mol
LogP2.91
Rot. Bonds6

About ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate (PubChem CID 979840) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate
PubChem CID979840
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCN2CCOCC2)c1C
InChIInChI=1S/C20H27N3O3S/c1-4-26-19(24)18-16(3)23(10-9-22-11-13-25-14-12-22)20(27-18)21-17-7-5-15(2)6-8-17/h5-8H,4,9-14H2,1-3H3/b21-20-
InChIKeyJVJAKFZVIHNNGW-MRCUWXFGSA-N
XLogP2.91
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide
CID 44789661
1-[2-(4-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422610
1-[2-(2,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422608
N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 18812826
1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7615021
1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 45135180
1-[2-(2-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422632
2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24956127
ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7303173
ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
ethyl 5-ethyl-3-(3-morpholin-4-ylpropanoylamino)thiophene-2-carboxylate
CID 171980451
N-(4-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate (CID 979840) is ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCN2CCOCC2)c1C.
What is the InChIKey of ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is JVJAKFZVIHNNGW-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-26-19(24)18-16(3)23(10-9-22-11-13-25-14-12-22)20(27-18)21-17-7-5-15(2)6-8-17/h5-8H,4,9-14H2,1-3H3/b21-20-.
What are the key properties of ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 979840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).