[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate

C23H26N2O6S2 — CID 55552857

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCc2csc(-c3ccc(OCC)c(OC)c3)n2)c1
InChIInChI=1S/C23H26N2O6S2/c1-4-11-33(27,28)25-18-8-6-7-17(12-18)23(26)31-14-19-15-32-22(24-19)16-9-10-20(30-5-2)21(13-16)29-3/h6-10,12-13,15,25H,4-5,11,14H2,1-3H3
InChIKeyNMYQWOKQHMHMTM-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.73
Rot. Bonds11

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate (PubChem CID 55552857) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate
PubChem CID55552857
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCc2csc(-c3ccc(OCC)c(OC)c3)n2)c1
InChIInChI=1S/C23H26N2O6S2/c1-4-11-33(27,28)25-18-8-6-7-17(12-18)23(26)31-14-19-15-32-22(24-19)16-9-10-20(30-5-2)21(13-16)29-3/h6-10,12-13,15,25H,4-5,11,14H2,1-3H3
InChIKeyNMYQWOKQHMHMTM-UHFFFAOYSA-N
XLogP4.73
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.73
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-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[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 thiophene-2-carboxylate
CID 4800176
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
[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-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 7785817

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate (CID 55552857) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)OCc2csc(-c3ccc(OCC)c(OC)c3)n2)c1.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate?
The InChIKey is NMYQWOKQHMHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-4-11-33(27,28)25-18-8-6-7-17(12-18)23(26)31-14-19-15-32-22(24-19)16-9-10-20(30-5-2)21(13-16)29-3/h6-10,12-13,15,25H,4-5,11,14H2,1-3H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate has a molecular weight of 490.60 g/mol, XLogP of 4.73, 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 3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 55552857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).