(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate

C14H14N2O5S — CID 35629358

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
SMILESCCc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2OC)cs1
InChIInChI=1S/C14H14N2O5S/c1-3-13-15-9(8-22-13)7-21-14(17)11-6-10(16(18)19)4-5-12(11)20-2/h4-6,8H,3,7H2,1-2H3
InChIKeyNZFDZRJPJSPGBM-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.98
Rot. Bonds6

About (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate (PubChem CID 35629358) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
PubChem CID35629358
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
SMILESCCc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2OC)cs1
InChIInChI=1S/C14H14N2O5S/c1-3-13-15-9(8-22-13)7-21-14(17)11-6-10(16(18)19)4-5-12(11)20-2/h4-6,8H,3,7H2,1-2H3
InChIKeyNZFDZRJPJSPGBM-UHFFFAOYSA-N
XLogP2.98
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.98
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-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18166317
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
CID 39951684
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 45352497
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
CID 60606283
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484177
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 30764484
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[5-nitro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487346

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate (CID 35629358) is (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate is CCc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2OC)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate?
The InChIKey is NZFDZRJPJSPGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-3-13-15-9(8-22-13)7-21-14(17)11-6-10(16(18)19)4-5-12(11)20-2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate has a molecular weight of 322.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 35629358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).