2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone

C17H17F3N2O2S — CID 150338191

IUPAC2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)O[C@H](c2ccc(-c3cncs3)cc2)[C@@H](CF)N1C(=O)C(F)F
InChIInChI=1S/C17H17F3N2O2S/c1-17(2)22(16(23)15(19)20)12(7-18)14(24-17)11-5-3-10(4-6-11)13-8-21-9-25-13/h3-6,8-9,12,14-15H,7H2,1-2H3/t12-,14-/m1/s1
InChIKeyGRDBYZWPGLAGHN-TZMCWYRMSA-N
MW370.40 g/mol
LogP4.05
Rot. Bonds4

About 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone

2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 150338191) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
PubChem CID150338191
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)O[C@H](c2ccc(-c3cncs3)cc2)[C@@H](CF)N1C(=O)C(F)F
InChIInChI=1S/C17H17F3N2O2S/c1-17(2)22(16(23)15(19)20)12(7-18)14(24-17)11-5-3-10(4-6-11)13-8-21-9-25-13/h3-6,8-9,12,14-15H,7H2,1-2H3/t12-,14-/m1/s1
InChIKeyGRDBYZWPGLAGHN-TZMCWYRMSA-N
XLogP4.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone (CID 150338191) is 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone is CC1(C)O[C@H](c2ccc(-c3cncs3)cc2)[C@@H](CF)N1C(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is GRDBYZWPGLAGHN-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-17(2)22(16(23)15(19)20)12(7-18)14(24-17)11-5-3-10(4-6-11)13-8-21-9-25-13/h3-6,8-9,12,14-15H,7H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 370.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 150338191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).