(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one

C26H24ClFN2O3S — CID 24948570

IUPAC(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN2CCSCC2)[C@H](c2cccc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClFN2O3S/c27-19-4-8-22(9-5-19)32-23-10-6-21(7-11-23)30-25(18-2-1-3-20(28)16-18)24(33-26(30)31)17-29-12-14-34-15-13-29/h1-11,16,24-25H,12-15,17H2/t24-,25-/m0/s1
InChIKeyQKYBLYNKXBYZMH-DQEYMECFSA-N
MW499.01 g/mol
LogP6.39
Rot. Bonds6

About (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one

(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 24948570) has the molecular formula C26H24ClFN2O3S and a molecular weight of 499.01 g/mol. Its IUPAC name is (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID24948570
Molecular FormulaC26H24ClFN2O3S
Molecular Weight499.01 g/mol
Exact Mass498.12
IUPAC Name(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN2CCSCC2)[C@H](c2cccc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClFN2O3S/c27-19-4-8-22(9-5-19)32-23-10-6-21(7-11-23)30-25(18-2-1-3-20(28)16-18)24(33-26(30)31)17-29-12-14-34-15-13-29/h1-11,16,24-25H,12-15,17H2/t24-,25-/m0/s1
InChIKeyQKYBLYNKXBYZMH-DQEYMECFSA-N
XLogP6.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-Chloro-benzyloxy)-phenyl]-5-dimethylaminomethyl-oxazolidin-2-one;hydrochloride
CID 14966401
2-[4-[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 177371773
3-[4-(4-Chlorophenoxy)phenyl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 3307756
3-[4-(4-Chlorophenoxy)phenyl]-2-(3-fluorophenyl)-1,3-thiazolidin-4-one
CID 4127847
3-[4-(4-Chlorophenoxy)phenyl]-2-(2-fluorophenyl)-1,3-thiazolidin-4-one
CID 4326688
3-[4-(4-Chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one
CID 4133055
3-[4-(4-Chlorophenoxy)phenyl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4195669
3-[4-(4-Chlorophenoxy)phenyl]-2-[4-(difluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 4591337
5-[[4-[(2-Chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 23029119
5-[[4-[(2-Chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029529
(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24946017
(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 24946372

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one (CID 24948570) is (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CN2CCSCC2)[C@H](c2cccc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is QKYBLYNKXBYZMH-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24ClFN2O3S/c27-19-4-8-22(9-5-19)32-23-10-6-21(7-11-23)30-25(18-2-1-3-20(28)16-18)24(33-26(30)31)17-29-12-14-34-15-13-29/h1-11,16,24-25H,12-15,17H2/t24-,25-/m0/s1.
What are the key properties of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one?
(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 499.01 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(thiomorpholin-4-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 24948570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).