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

C20H18N2O6S — CID 9390927

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2csc(-c3cccc(OC)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O6S/c1-3-27-18-8-7-14(10-17(18)22(24)25)20(23)28-11-15-12-29-19(21-15)13-5-4-6-16(9-13)26-2/h4-10,12H,3,11H2,1-2H3
InChIKeyBWASAZWLTDZXAZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.48
Rot. Bonds8

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

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate (PubChem CID 9390927) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
PubChem CID9390927
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2csc(-c3cccc(OC)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O6S/c1-3-27-18-8-7-14(10-17(18)22(24)25)20(23)28-11-15-12-29-19(21-15)13-5-4-6-16(9-13)26-2/h4-10,12H,3,11H2,1-2H3
InChIKeyBWASAZWLTDZXAZ-UHFFFAOYSA-N
XLogP4.48
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.48
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-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
CID 40561219
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7776653

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate (CID 9390927) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCc2csc(-c3cccc(OC)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate?
The InChIKey is BWASAZWLTDZXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-27-18-8-7-14(10-17(18)22(24)25)20(23)28-11-15-12-29-19(21-15)13-5-4-6-16(9-13)26-2/h4-10,12H,3,11H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate has a molecular weight of 414.44 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).