(5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H15FN2O3S — CID 8513807

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C21H15FN2O3S/c1-13-19(28-20(24-13)15-7-9-16(22)10-8-15)21(25)26-12-18-23-11-17(27-18)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyALMRXSKIASXJGT-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.27
Rot. Bonds5

About (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

(5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8513807) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8513807
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C21H15FN2O3S/c1-13-19(28-20(24-13)15-7-9-16(22)10-8-15)21(25)26-12-18-23-11-17(27-18)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyALMRXSKIASXJGT-UHFFFAOYSA-N
XLogP5.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8513807) is (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ALMRXSKIASXJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c1-13-19(28-20(24-13)15-7-9-16(22)10-8-15)21(25)26-12-18-23-11-17(27-18)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8513807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).