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

C11H6BrClFNO3S — CID 54915720

IUPACmethyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc(Br)cc2F)nc1Cl
InChIInChI=1S/C11H6BrClFNO3S/c1-17-10(16)8-9(13)15-11(19-8)18-7-3-2-5(12)4-6(7)14/h2-4H,1H3
InChIKeyBXIRHNBZWIZRSP-UHFFFAOYSA-N
MW366.60 g/mol
LogP4.28
Rot. Bonds3

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

methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 54915720) has the molecular formula C11H6BrClFNO3S and a molecular weight of 366.60 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID54915720
Molecular FormulaC11H6BrClFNO3S
Molecular Weight366.60 g/mol
Exact Mass364.89
IUPAC Namemethyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2ccc(Br)cc2F)nc1Cl
InChIInChI=1S/C11H6BrClFNO3S/c1-17-10(16)8-9(13)15-11(19-8)18-7-3-2-5(12)4-6(7)14/h2-4H,1H3
InChIKeyBXIRHNBZWIZRSP-UHFFFAOYSA-N
XLogP4.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate (CID 54915720) is methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2ccc(Br)cc2F)nc1Cl.
What is the InChIKey of methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is BXIRHNBZWIZRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClFNO3S/c1-17-10(16)8-9(13)15-11(19-8)18-7-3-2-5(12)4-6(7)14/h2-4H,1H3.
What are the key properties of methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 366.60 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluorophenoxy)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54915720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).