ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate

C16H15FN2O4S — CID 135150811

IUPACethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnc(C2CCC2)s1
InChIInChI=1S/C16H15FN2O4S/c1-2-23-16(20)11-6-10(19(21)22)7-12(17)14(11)13-8-18-15(24-13)9-4-3-5-9/h6-9H,2-5H2,1H3
InChIKeyJOBUTZJBRJRULJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.30
Rot. Bonds5

About ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate

ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate (PubChem CID 135150811) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate
PubChem CID135150811
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Nameethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnc(C2CCC2)s1
InChIInChI=1S/C16H15FN2O4S/c1-2-23-16(20)11-6-10(19(21)22)7-12(17)14(11)13-8-18-15(24-13)9-4-3-5-9/h6-9H,2-5H2,1H3
InChIKeyJOBUTZJBRJRULJ-UHFFFAOYSA-N
XLogP4.30
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate?
The IUPAC name of ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate (CID 135150811) is ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnc(C2CCC2)s1.
What is the InChIKey of ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate?
The InChIKey is JOBUTZJBRJRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-2-23-16(20)11-6-10(19(21)22)7-12(17)14(11)13-8-18-15(24-13)9-4-3-5-9/h6-9H,2-5H2,1H3.
What are the key properties of ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate?
ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate has a molecular weight of 350.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclobutyl-1,3-thiazol-5-yl)-3-fluoro-5-nitrobenzoate is sourced from PubChem (CID 135150811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).