(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate

C18H13F2NO3S — CID 55451408

IUPAC(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCc1cccc(F)c1F)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C18H13F2NO3S/c19-16-6-2-4-13(17(16)20)8-24-18(22)12-3-1-5-15(7-12)23-9-14-10-25-11-21-14/h1-7,10-11H,8-9H2
InChIKeyMPMXBLZLFRNJIF-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.36
Rot. Bonds6

About (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate

(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 55451408) has the molecular formula C18H13F2NO3S and a molecular weight of 361.37 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID55451408
Molecular FormulaC18H13F2NO3S
Molecular Weight361.37 g/mol
Exact Mass361.06
IUPAC Name(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(OCc1cccc(F)c1F)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C18H13F2NO3S/c19-16-6-2-4-13(17(16)20)8-24-18(22)12-3-1-5-15(7-12)23-9-14-10-25-11-21-14/h1-7,10-11H,8-9H2
InChIKeyMPMXBLZLFRNJIF-UHFFFAOYSA-N
XLogP4.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate (CID 55451408) is (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate is O=C(OCc1cccc(F)c1F)c1cccc(OCc2cscn2)c1.
What is the InChIKey of (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is MPMXBLZLFRNJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3S/c19-16-6-2-4-13(17(16)20)8-24-18(22)12-3-1-5-15(7-12)23-9-14-10-25-11-21-14/h1-7,10-11H,8-9H2.
What are the key properties of (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate?
(2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 361.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 3-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 55451408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).