4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine

C26H34N2O5S — CID 135810094

IUPAC4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine
SMILESCCOc1cc(C/N=C2\NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)cc(OCC)c1OCC
InChIInChI=1S/C26H34N2O5S/c1-7-31-22-14-19(15-23(32-8-2)24(22)33-9-3)16-27-26-18(6)25(34(29,30)28-26)21-12-10-20(11-13-21)17(4)5/h10-15,17H,7-9,16H2,1-6H3,(H,27,28)
InChIKeyZOPZNCLKKSBESD-UHFFFAOYSA-N
MW486.63 g/mol
LogP5.27
Rot. Bonds10

About 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine

4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine (PubChem CID 135810094) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine.

Molecular Properties

Compound Name4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine
PubChem CID135810094
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine
SMILESCCOc1cc(C/N=C2\NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)cc(OCC)c1OCC
InChIInChI=1S/C26H34N2O5S/c1-7-31-22-14-19(15-23(32-8-2)24(22)33-9-3)16-27-26-18(6)25(34(29,30)28-26)21-12-10-20(11-13-21)17(4)5/h10-15,17H,7-9,16H2,1-6H3,(H,27,28)
InChIKeyZOPZNCLKKSBESD-UHFFFAOYSA-N
XLogP5.27
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-imine
CID 135809829
3,4,5-triethoxy-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3308749
1,2,3-triethoxy-5-ethylbenzene
CID 91457664
N-ethyl-1-(3,4,5-triethoxyphenyl)ethanamine
CID 115780806
1-[1-(4-ethylphenyl)ethyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869694
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
3-(3-ethoxy-4-methoxyphenyl)-2-(4-propan-2-ylphenyl)propan-1-amine
CID 83973107
3,4,5-triethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 7696716
3,4,5-triethoxy-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 7288794
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 7785817
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
2-methyl-1-(3,4,5-triethoxyphenyl)butan-1-ol
CID 115823357

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine?
The IUPAC name of 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine (CID 135810094) is 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine.
What is the SMILES notation for 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine?
The canonical SMILES for 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine is CCOc1cc(C/N=C2\NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)cc(OCC)c1OCC.
What is the InChIKey of 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine?
The InChIKey is ZOPZNCLKKSBESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-7-31-22-14-19(15-23(32-8-2)24(22)33-9-3)16-27-26-18(6)25(34(29,30)28-26)21-12-10-20(11-13-21)17(4)5/h10-15,17H,7-9,16H2,1-6H3,(H,27,28).
What are the key properties of 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine?
4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine has a molecular weight of 486.63 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-N-[(3,4,5-triethoxyphenyl)methyl]-1,2-thiazol-3-imine is sourced from PubChem (CID 135810094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).