(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one

C14H13F2NO2S — CID 95307635

IUPAC(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)c2cc(F)ccc2F)oc1C
InChIInChI=1S/C14H13F2NO2S/c1-7-8(2)19-14(17-7)20-9(3)13(18)11-6-10(15)4-5-12(11)16/h4-6,9H,1-3H3/t9-/m0/s1
InChIKeyZRRMXDLCBXNUEG-VIFPVBQESA-N
MW297.33 g/mol
LogP3.93
Rot. Bonds4

About (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one

(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one (PubChem CID 95307635) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
PubChem CID95307635
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)c2cc(F)ccc2F)oc1C
InChIInChI=1S/C14H13F2NO2S/c1-7-8(2)19-14(17-7)20-9(3)13(18)11-6-10(15)4-5-12(11)16/h4-6,9H,1-3H3/t9-/m0/s1
InChIKeyZRRMXDLCBXNUEG-VIFPVBQESA-N
XLogP3.93
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one (CID 95307635) is (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one is Cc1nc(S[C@@H](C)C(=O)c2cc(F)ccc2F)oc1C.
What is the InChIKey of (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is ZRRMXDLCBXNUEG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-7-8(2)19-14(17-7)20-9(3)13(18)11-6-10(15)4-5-12(11)16/h4-6,9H,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 297.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 95307635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).