1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone

C14H13F2NO3S — CID 56807359

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(OC(F)F)cc2)oc1C
InChIInChI=1S/C14H13F2NO3S/c1-8-9(2)19-14(17-8)21-7-12(18)10-3-5-11(6-4-10)20-13(15)16/h3-6,13H,7H2,1-2H3
InChIKeyWHVAHDTWPNPNBC-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone (PubChem CID 56807359) has the molecular formula C14H13F2NO3S and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
PubChem CID56807359
Molecular FormulaC14H13F2NO3S
Molecular Weight313.32 g/mol
Exact Mass313.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(OC(F)F)cc2)oc1C
InChIInChI=1S/C14H13F2NO3S/c1-8-9(2)19-14(17-8)21-7-12(18)10-3-5-11(6-4-10)20-13(15)16/h3-6,13H,7H2,1-2H3
InChIKeyWHVAHDTWPNPNBC-UHFFFAOYSA-N
XLogP3.87
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone (CID 56807359) is 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2ccc(OC(F)F)cc2)oc1C.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The InChIKey is WHVAHDTWPNPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/c1-8-9(2)19-14(17-8)21-7-12(18)10-3-5-11(6-4-10)20-13(15)16/h3-6,13H,7H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone has a molecular weight of 313.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 56807359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).