4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine

C24H30N3O2S+ — CID 7614918

IUPAC4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCOc1cccc(-c2cs/c(=N\c3ccc(C)cc3)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C24H29N3O2S/c1-19-7-9-21(10-8-19)25-24-27(12-4-11-26-13-15-29-16-14-26)23(18-30-24)20-5-3-6-22(17-20)28-2/h3,5-10,17-18H,4,11-16H2,1-2H3/p+1/b25-24-
InChIKeyKQUAUDBKRGEBQU-IZHYLOQSSA-O
MW424.59 g/mol
LogP3.07
Rot. Bonds7

About 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine

4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 7614918) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
PubChem CID7614918
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC Name4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCOc1cccc(-c2cs/c(=N\c3ccc(C)cc3)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C24H29N3O2S/c1-19-7-9-21(10-8-19)25-24-27(12-4-11-26-13-15-29-16-14-26)23(18-30-24)20-5-3-6-22(17-20)28-2/h3,5-10,17-18H,4,11-16H2,1-2H3/p+1/b25-24-
InChIKeyKQUAUDBKRGEBQU-IZHYLOQSSA-O
XLogP3.07
TPSA40.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(3-methoxyphenyl)-N-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 138392716
ethyl 2-[2-(3-methoxyphenyl)imino-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 7615008
N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 18812826
N-(4-ethylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 7614906
N-(4-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614915
N-benzyl-3-(3-morpholin-4-ium-4-ylpropyl)-4-phenyl-1,3-thiazol-2-imine
CID 7614940
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
CID 7614930
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
3-butyl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23735643
4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazol-2-imine
CID 3800122

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (CID 7614918) is 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is COc1cccc(-c2cs/c(=N\c3ccc(C)cc3)n2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The InChIKey is KQUAUDBKRGEBQU-IZHYLOQSSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-19-7-9-21(10-8-19)25-24-27(12-4-11-26-13-15-29-16-14-26)23(18-30-24)20-5-3-6-22(17-20)28-2/h3,5-10,17-18H,4,11-16H2,1-2H3/p+1/b25-24-.
What are the key properties of 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 424.59 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 7614918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).