(5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one

C14H18N2O3S — CID 90971269

IUPAC(5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1CN(c2ccc(N3CCSC(O)C3)cc2)C(=O)O1
InChIInChI=1S/C14H18N2O3S/c1-10-8-16(14(18)19-10)12-4-2-11(3-5-12)15-6-7-20-13(17)9-15/h2-5,10,13,17H,6-9H2,1H3/t10-,13?/m0/s1
InChIKeyNJCPKTFZZSKKSU-NKUHCKNESA-N
MW294.38 g/mol
LogP1.90
Rot. Bonds2

About (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one

(5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 90971269) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID90971269
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1CN(c2ccc(N3CCSC(O)C3)cc2)C(=O)O1
InChIInChI=1S/C14H18N2O3S/c1-10-8-16(14(18)19-10)12-4-2-11(3-5-12)15-6-7-20-13(17)9-15/h2-5,10,13,17H,6-9H2,1H3/t10-,13?/m0/s1
InChIKeyNJCPKTFZZSKKSU-NKUHCKNESA-N
XLogP1.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one (CID 90971269) is (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one is C[C@H]1CN(c2ccc(N3CCSC(O)C3)cc2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is NJCPKTFZZSKKSU-NKUHCKNESA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-8-16(14(18)19-10)12-4-2-11(3-5-12)15-6-7-20-13(17)9-15/h2-5,10,13,17H,6-9H2,1H3/t10-,13?/m0/s1.
What are the key properties of (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one?
(5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 294.38 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(2-hydroxythiomorpholin-4-yl)phenyl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90971269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).