[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate

C24H26N2O6S2 — CID 71954277

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
SMILESCCOc1ccc(-c2nc(COC(=O)CNS(=O)(=O)C=Cc3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C24H26N2O6S2/c1-4-31-21-10-9-19(13-22(21)30-3)24-26-20(16-33-24)15-32-23(27)14-25-34(28,29)12-11-18-7-5-17(2)6-8-18/h5-13,16,25H,4,14-15H2,1-3H3
InChIKeyDEMWDEJUMOSQFN-UHFFFAOYSA-N
MW502.61 g/mol
LogP4.16
Rot. Bonds11

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate (PubChem CID 71954277) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
PubChem CID71954277
Molecular FormulaC24H26N2O6S2
Molecular Weight502.61 g/mol
Exact Mass502.12
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
SMILESCCOc1ccc(-c2nc(COC(=O)CNS(=O)(=O)C=Cc3ccc(C)cc3)cs2)cc1OC
InChIInChI=1S/C24H26N2O6S2/c1-4-31-21-10-9-19(13-22(21)30-3)24-26-20(16-33-24)15-32-23(27)14-25-34(28,29)12-11-18-7-5-17(2)6-8-18/h5-13,16,25H,4,14-15H2,1-3H3
InChIKeyDEMWDEJUMOSQFN-UHFFFAOYSA-N
XLogP4.16
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753509
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 30046828
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
N'-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-4-ethoxy-3-methoxybenzohydrazide
CID 55454356
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 4791694
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 38207689

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate (CID 71954277) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate is CCOc1ccc(-c2nc(COC(=O)CNS(=O)(=O)C=Cc3ccc(C)cc3)cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
The InChIKey is DEMWDEJUMOSQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-4-31-21-10-9-19(13-22(21)30-3)24-26-20(16-33-24)15-32-23(27)14-25-34(28,29)12-11-18-7-5-17(2)6-8-18/h5-13,16,25H,4,14-15H2,1-3H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate has a molecular weight of 502.61 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate is sourced from PubChem (CID 71954277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).