1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone

C21H29N3O3S — CID 7615021

IUPAC1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccccc1/N=c1\sc(C(C)=O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-4-27-19-9-6-5-8-18(19)22-21-24(16(2)20(28-21)17(3)25)11-7-10-23-12-14-26-15-13-23/h5-6,8-9H,4,7,10-15H2,1-3H3/b22-21-
InChIKeyZMSOXTJIVGFCLF-DQRAZIAOSA-N
MW403.55 g/mol
LogP3.41
Rot. Bonds8

About 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone

1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 7615021) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
PubChem CID7615021
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccccc1/N=c1\sc(C(C)=O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C21H29N3O3S/c1-4-27-19-9-6-5-8-18(19)22-21-24(16(2)20(28-21)17(3)25)11-7-10-23-12-14-26-15-13-23/h5-6,8-9H,4,7,10-15H2,1-3H3/b22-21-
InChIKeyZMSOXTJIVGFCLF-DQRAZIAOSA-N
XLogP3.41
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.41
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 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone (CID 7615021) is 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is CCOc1ccccc1/N=c1\sc(C(C)=O)c(C)n1CCCN1CCOCC1.
What is the InChIKey of 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZMSOXTJIVGFCLF-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-27-19-9-6-5-8-18(19)22-21-24(16(2)20(28-21)17(3)25)11-7-10-23-12-14-26-15-13-23/h5-6,8-9H,4,7,10-15H2,1-3H3/b22-21-.
What are the key properties of 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 403.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 7615021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).