methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate

C23H15FN2O4S — CID 86679837

IUPACmethyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(F)cc3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15FN2O4S/c1-30-23(27)19-12-15(8-11-17(19)18-4-2-3-5-21(18)26(28)29)22-25-20(13-31-22)14-6-9-16(24)10-7-14/h2-13H,1H3
InChIKeyBMFGVYYLWQJNKP-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.98
Rot. Bonds5

About methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate

methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate (PubChem CID 86679837) has the molecular formula C23H15FN2O4S and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate
PubChem CID86679837
Molecular FormulaC23H15FN2O4S
Molecular Weight434.45 g/mol
Exact Mass434.07
IUPAC Namemethyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(-c2nc(-c3ccc(F)cc3)cs2)ccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15FN2O4S/c1-30-23(27)19-12-15(8-11-17(19)18-4-2-3-5-21(18)26(28)29)22-25-20(13-31-22)14-6-9-16(24)10-7-14/h2-13H,1H3
InChIKeyBMFGVYYLWQJNKP-UHFFFAOYSA-N
XLogP5.98
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.98
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 methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate?
The IUPAC name of methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate (CID 86679837) is methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate.
What is the SMILES notation for methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate?
The canonical SMILES for methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate is COC(=O)c1cc(-c2nc(-c3ccc(F)cc3)cs2)ccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate?
The InChIKey is BMFGVYYLWQJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4S/c1-30-23(27)19-12-15(8-11-17(19)18-4-2-3-5-21(18)26(28)29)22-25-20(13-31-22)14-6-9-16(24)10-7-14/h2-13H,1H3.
What are the key properties of methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate?
methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate has a molecular weight of 434.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)benzoate is sourced from PubChem (CID 86679837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).