(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate

C16H11F2NO3S — CID 24618782

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO3S/c1-9-13(19-15(22-9)14-3-2-6-23-14)8-21-16(20)10-4-5-11(17)12(18)7-10/h2-7H,8H2,1H3
InChIKeySWEKVHRBDUHSNB-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.35
Rot. Bonds4

About (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate (PubChem CID 24618782) has the molecular formula C16H11F2NO3S and a molecular weight of 335.33 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
PubChem CID24618782
Molecular FormulaC16H11F2NO3S
Molecular Weight335.33 g/mol
Exact Mass335.04
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO3S/c1-9-13(19-15(22-9)14-3-2-6-23-14)8-21-16(20)10-4-5-11(17)12(18)7-10/h2-7H,8H2,1H3
InChIKeySWEKVHRBDUHSNB-UHFFFAOYSA-N
XLogP4.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate (CID 24618782) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate is Cc1oc(-c2cccs2)nc1COC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate?
The InChIKey is SWEKVHRBDUHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3S/c1-9-13(19-15(22-9)14-3-2-6-23-14)8-21-16(20)10-4-5-11(17)12(18)7-10/h2-7H,8H2,1H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate has a molecular weight of 335.33 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate is sourced from PubChem (CID 24618782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).