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

C11H7BrFNO2S — CID 82809941

IUPACmethyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H7BrFNO2S/c1-16-11(15)9-5-17-10(14-9)6-2-3-8(13)7(12)4-6/h2-5H,1H3
InChIKeyPNQCYUBJVCEMGS-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.50
Rot. Bonds2

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

methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 82809941) has the molecular formula C11H7BrFNO2S and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID82809941
Molecular FormulaC11H7BrFNO2S
Molecular Weight316.15 g/mol
Exact Mass314.94
IUPAC Namemethyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H7BrFNO2S/c1-16-11(15)9-5-17-10(14-9)6-2-3-8(13)7(12)4-6/h2-5H,1H3
InChIKeyPNQCYUBJVCEMGS-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-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 82809941) is methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PNQCYUBJVCEMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO2S/c1-16-11(15)9-5-17-10(14-9)6-2-3-8(13)7(12)4-6/h2-5H,1H3.
What are the key properties of methyl 2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate?
methyl 2-(3-bromo-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-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82809941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).