3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole

C15H17FN2O2S — CID 138519500

IUPAC3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole
SMILESCC1(C)CC(SC(C)(C)c2noc3ccc(F)cc23)=NO1
InChIInChI=1S/C15H17FN2O2S/c1-14(2)8-12(17-20-14)21-15(3,4)13-10-7-9(16)5-6-11(10)19-18-13/h5-7H,8H2,1-4H3
InChIKeyPTEMBTVMQAKWCE-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.45
Rot. Bonds2

About 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole

3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole (PubChem CID 138519500) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole
PubChem CID138519500
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole
SMILESCC1(C)CC(SC(C)(C)c2noc3ccc(F)cc23)=NO1
InChIInChI=1S/C15H17FN2O2S/c1-14(2)8-12(17-20-14)21-15(3,4)13-10-7-9(16)5-6-11(10)19-18-13/h5-7H,8H2,1-4H3
InChIKeyPTEMBTVMQAKWCE-UHFFFAOYSA-N
XLogP4.45
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole (CID 138519500) is 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole is CC1(C)CC(SC(C)(C)c2noc3ccc(F)cc23)=NO1.
What is the InChIKey of 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole?
The InChIKey is PTEMBTVMQAKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-14(2)8-12(17-20-14)21-15(3,4)13-10-7-9(16)5-6-11(10)19-18-13/h5-7H,8H2,1-4H3.
What are the key properties of 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole?
3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole has a molecular weight of 308.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanyl]propan-2-yl]-5-fluoro-1,2-benzoxazole is sourced from PubChem (CID 138519500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).