[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate

C21H20N2O6S — CID 43035896

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCCOc1ccc(-c2nc(COC(=O)c3c(C)cccc3[N+](=O)[O-])cs2)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-4-28-17-9-8-14(10-18(17)27-3)20-22-15(12-30-20)11-29-21(24)19-13(2)6-5-7-16(19)23(25)26/h5-10,12H,4,11H2,1-3H3
InChIKeyPZUFBEBFSYDAPS-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.79
Rot. Bonds8

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate (PubChem CID 43035896) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
PubChem CID43035896
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCCOc1ccc(-c2nc(COC(=O)c3c(C)cccc3[N+](=O)[O-])cs2)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-4-28-17-9-8-14(10-18(17)27-3)20-22-15(12-30-20)11-29-21(24)19-13(2)6-5-7-16(19)23(25)26/h5-10,12H,4,11H2,1-3H3
InChIKeyPZUFBEBFSYDAPS-UHFFFAOYSA-N
XLogP4.79
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
[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 2,3,4,5,6-pentamethylbenzoate
CID 7235380
(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 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[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 3-(propylsulfonylamino)benzoate
CID 55552857
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate (CID 43035896) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate is CCOc1ccc(-c2nc(COC(=O)c3c(C)cccc3[N+](=O)[O-])cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
The InChIKey is PZUFBEBFSYDAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-4-28-17-9-8-14(10-18(17)27-3)20-22-15(12-30-20)11-29-21(24)19-13(2)6-5-7-16(19)23(25)26/h5-10,12H,4,11H2,1-3H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate has a molecular weight of 428.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 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-methyl-6-nitrobenzoate is sourced from PubChem (CID 43035896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).