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

C17H11FN2O4S — CID 7834961

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11FN2O4S/c18-13-5-1-11(2-6-13)16-19-14(10-25-16)9-24-17(21)12-3-7-15(8-4-12)20(22)23/h1-8,10H,9H2
InChIKeyOJCDKQUBALCUTH-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.21
Rot. Bonds5

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate (PubChem CID 7834961) has the molecular formula C17H11FN2O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
PubChem CID7834961
Molecular FormulaC17H11FN2O4S
Molecular Weight358.35 g/mol
Exact Mass358.04
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11FN2O4S/c18-13-5-1-11(2-6-13)16-19-14(10-25-16)9-24-17(21)12-3-7-15(8-4-12)20(22)23/h1-8,10H,9H2
InChIKeyOJCDKQUBALCUTH-UHFFFAOYSA-N
XLogP4.21
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.21
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 [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate (CID 7834961) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
The InChIKey is OJCDKQUBALCUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O4S/c18-13-5-1-11(2-6-13)16-19-14(10-25-16)9-24-17(21)12-3-7-15(8-4-12)20(22)23/h1-8,10H,9H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 7834961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).