methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C11H7BrFNO2S — CID 66844651

IUPACmethyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1-c1ccc(F)cc1
InChIInChI=1S/C11H7BrFNO2S/c1-16-10(15)8-9(17-11(12)14-8)6-2-4-7(13)5-3-6/h2-5H,1H3
InChIKeyXQYYRAODNDHRMR-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.50
Rot. Bonds2

About methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 66844651) has the molecular formula C11H7BrFNO2S and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID66844651
Molecular FormulaC11H7BrFNO2S
Molecular Weight316.15 g/mol
Exact Mass314.94
IUPAC Namemethyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1-c1ccc(F)cc1
InChIInChI=1S/C11H7BrFNO2S/c1-16-10(15)8-9(17-11(12)14-8)6-2-4-7(13)5-3-6/h2-5H,1H3
InChIKeyXQYYRAODNDHRMR-UHFFFAOYSA-N
XLogP3.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 66844651) is methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XQYYRAODNDHRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO2S/c1-16-10(15)8-9(17-11(12)14-8)6-2-4-7(13)5-3-6/h2-5H,1H3.
What are the key properties of methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 316.15 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66844651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).