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

C24H30N3O2S+ — CID 7614899

IUPACN-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(C)cc3)n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-19-4-6-20(7-5-19)23-18-30-24(25-21-8-10-22(28-2)11-9-21)27(23)13-3-12-26-14-16-29-17-15-26/h4-11,18H,3,12-17H2,1-2H3/p+1/b25-24-
InChIKeyRHXVVKCJAONCBK-IZHYLOQSSA-O
MW424.59 g/mol
LogP3.07
Rot. Bonds7

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

N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 7614899) has the molecular formula C24H30N3O2S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
PubChem CID7614899
Molecular FormulaC24H30N3O2S+
Molecular Weight424.59 g/mol
Exact Mass424.21
IUPAC NameN-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(C)cc3)n2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-19-4-6-20(7-5-19)23-18-30-24(25-21-8-10-22(28-2)11-9-21)27(23)13-3-12-26-14-16-29-17-15-26/h4-11,18H,3,12-17H2,1-2H3/p+1/b25-24-
InChIKeyRHXVVKCJAONCBK-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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (CID 7614899) is N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(C)cc3)n2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The InChIKey is RHXVVKCJAONCBK-IZHYLOQSSA-O. The full InChI is InChI=1S/C24H29N3O2S/c1-19-4-6-20(7-5-19)23-18-30-24(25-21-8-10-22(28-2)11-9-21)27(23)13-3-12-26-14-16-29-17-15-26/h4-11,18H,3,12-17H2,1-2H3/p+1/b25-24-.
What are the key properties of N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
N-(4-methoxyphenyl)-4-(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 N-(4-methoxyphenyl)-4-(4-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 7614899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).