[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate

C19H16N2O6S — CID 40561219

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
SMILESCOc1cccc(-c2nc(COC(=O)COc3ccccc3[N+](=O)[O-])cs2)c1
InChIInChI=1S/C19H16N2O6S/c1-25-15-6-4-5-13(9-15)19-20-14(12-28-19)10-27-18(22)11-26-17-8-3-2-7-16(17)21(23)24/h2-9,12H,10-11H2,1H3
InChIKeyQNVIJPPDUFYQHJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.85
Rot. Bonds8

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

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate (PubChem CID 40561219) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
PubChem CID40561219
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
SMILESCOc1cccc(-c2nc(COC(=O)COc3ccccc3[N+](=O)[O-])cs2)c1
InChIInChI=1S/C19H16N2O6S/c1-25-15-6-4-5-13(9-15)19-20-14(12-28-19)10-27-18(22)11-26-17-8-3-2-7-16(17)21(23)24/h2-9,12H,10-11H2,1H3
InChIKeyQNVIJPPDUFYQHJ-UHFFFAOYSA-N
XLogP3.85
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.85
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-ethoxy-3-nitrobenzoate
CID 9390927
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
[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-(4-propanoylphenoxy)acetate
CID 9326922
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7776653
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(2-fluorophenoxy)acetate
CID 23962440
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate (CID 40561219) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate is COc1cccc(-c2nc(COC(=O)COc3ccccc3[N+](=O)[O-])cs2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate?
The InChIKey is QNVIJPPDUFYQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-25-15-6-4-5-13(9-15)19-20-14(12-28-19)10-27-18(22)11-26-17-8-3-2-7-16(17)21(23)24/h2-9,12H,10-11H2,1H3.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate has a molecular weight of 400.41 g/mol, XLogP of 3.85, 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 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 40561219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).