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

C19H16N2O5S — CID 7795094

IUPAC[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
SMILESCOc1ccc(-c2nc(COC(=O)c3cccc([N+](=O)[O-])c3C)cs2)cc1
InChIInChI=1S/C19H16N2O5S/c1-12-16(4-3-5-17(12)21(23)24)19(22)26-10-14-11-27-18(20-14)13-6-8-15(25-2)9-7-13/h3-9,11H,10H2,1-2H3
InChIKeyXTSMVKSCAUBBPX-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.39
Rot. Bonds6

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

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate (PubChem CID 7795094) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
PubChem CID7795094
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
SMILESCOc1ccc(-c2nc(COC(=O)c3cccc([N+](=O)[O-])c3C)cs2)cc1
InChIInChI=1S/C19H16N2O5S/c1-12-16(4-3-5-17(12)21(23)24)19(22)26-10-14-11-27-18(20-14)13-6-8-15(25-2)9-7-13/h3-9,11H,10H2,1-2H3
InChIKeyXTSMVKSCAUBBPX-UHFFFAOYSA-N
XLogP4.39
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 8752384
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
CID 40561219
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate (CID 7795094) is [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate is COc1ccc(-c2nc(COC(=O)c3cccc([N+](=O)[O-])c3C)cs2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate?
The InChIKey is XTSMVKSCAUBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-12-16(4-3-5-17(12)21(23)24)19(22)26-10-14-11-27-18(20-14)13-6-8-15(25-2)9-7-13/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate?
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate has a molecular weight of 384.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7795094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).