1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate

C11H7FN2O4S — CID 75506788

IUPAC1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate
SMILESO=C(OCc1cncs1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7FN2O4S/c12-7-1-2-9(10(3-7)14(16)17)11(15)18-5-8-4-13-6-19-8/h1-4,6H,5H2
InChIKeySMBUYISKBRBOBY-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.55
Rot. Bonds4

About 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate

1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate (PubChem CID 75506788) has the molecular formula C11H7FN2O4S and a molecular weight of 282.25 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate
PubChem CID75506788
Molecular FormulaC11H7FN2O4S
Molecular Weight282.25 g/mol
Exact Mass282.01
IUPAC Name1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate
SMILESO=C(OCc1cncs1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7FN2O4S/c12-7-1-2-9(10(3-7)14(16)17)11(15)18-5-8-4-13-6-19-8/h1-4,6H,5H2
InChIKeySMBUYISKBRBOBY-UHFFFAOYSA-N
XLogP2.55
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.55
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 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate (CID 75506788) is 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate is O=C(OCc1cncs1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate?
The InChIKey is SMBUYISKBRBOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O4S/c12-7-1-2-9(10(3-7)14(16)17)11(15)18-5-8-4-13-6-19-8/h1-4,6H,5H2.
What are the key properties of 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate?
1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate has a molecular weight of 282.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 4-fluoro-2-nitrobenzoate is sourced from PubChem (CID 75506788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).