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

C21H30N3O4S+ — CID 7615008

IUPACethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2cccc(OC)c2)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C21H29N3O4S/c1-3-28-20(25)15-18-16-29-21(22-17-6-4-7-19(14-17)26-2)24(18)9-5-8-23-10-12-27-13-11-23/h4,6-7,14,16H,3,5,8-13,15H2,1-2H3/p+1/b22-21-
InChIKeyUAKMTOMSDQCYPW-DQRAZIAOSA-O
MW420.56 g/mol
LogP1.20
Rot. Bonds9

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

ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate (PubChem CID 7615008) has the molecular formula C21H30N3O4S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
PubChem CID7615008
Molecular FormulaC21H30N3O4S+
Molecular Weight420.56 g/mol
Exact Mass420.20
IUPAC Nameethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1cs/c(=N\c2cccc(OC)c2)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C21H29N3O4S/c1-3-28-20(25)15-18-16-29-21(22-17-6-4-7-19(14-17)26-2)24(18)9-5-8-23-10-12-27-13-11-23/h4,6-7,14,16H,3,5,8-13,15H2,1-2H3/p+1/b22-21-
InChIKeyUAKMTOMSDQCYPW-DQRAZIAOSA-O
XLogP1.20
TPSA66.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[2-(2,6-dimethylphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7614984
4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614918
ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate
CID 4107243
ethyl 2-[2-(4-chlorophenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7303173
ethyl 2-[3-(2-hydroxyethyl)-2-phenylimino-1,3-thiazol-4-yl]acetate
CID 45148706
N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614899
N-benzyl-4-(3-methoxyphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614944
ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
CID 45145426
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614930
N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 7614906
1-[2-(3,4-dimethylphenyl)imino-4-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7614974
3-butyl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23735643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate (CID 7615008) is ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1cs/c(=N\c2cccc(OC)c2)n1CCC[NH+]1CCOCC1.
What is the InChIKey of ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is UAKMTOMSDQCYPW-DQRAZIAOSA-O. The full InChI is InChI=1S/C21H29N3O4S/c1-3-28-20(25)15-18-16-29-21(22-17-6-4-7-19(14-17)26-2)24(18)9-5-8-23-10-12-27-13-11-23/h4,6-7,14,16H,3,5,8-13,15H2,1-2H3/p+1/b22-21-.
What are the key properties of ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 420.56 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7615008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).