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

C20H28BrN3O3S — CID 44789661

IUPACethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCN2CCOCC2)c1C
InChIInChI=1S/C20H27N3O3S.BrH/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;1H/b21-20-;
InChIKeyILAILPFODDRKRR-CFRCJOIHSA-N
MW470.43 g/mol
LogP3.49
Rot. Bonds6

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

ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide (PubChem CID 44789661) has the molecular formula C20H28BrN3O3S and a molecular weight of 470.43 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide
PubChem CID44789661
Molecular FormulaC20H28BrN3O3S
Molecular Weight470.43 g/mol
Exact Mass469.10
IUPAC Nameethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1s/c(=N\c2ccc(C)cc2)n(CCN2CCOCC2)c1C
InChIInChI=1S/C20H27N3O3S.BrH/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;1H/b21-20-;
InChIKeyILAILPFODDRKRR-CFRCJOIHSA-N
XLogP3.49
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.49
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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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;hydrobromide?
The IUPAC name of ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide (CID 44789661) is ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide?
The canonical SMILES for ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide is Br.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;hydrobromide?
The InChIKey is ILAILPFODDRKRR-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H27N3O3S.BrH/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;1H/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;hydrobromide?
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide has a molecular weight of 470.43 g/mol, XLogP of 3.49, 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;hydrobromide is sourced from PubChem (CID 44789661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).