NP-MRD: Showing NP-Card for (5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol (NP0192883)

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Record Information

Version

2.0

Created at

2022-09-04 10:11:44 UTC

Updated at

2022-09-04 10:11:44 UTC

NP-MRD ID

NP0192883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol

Description

(S)-5-Phenyloxazolidine-2-thione belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. (5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol is found in Reseda luteola. Based on a literature review very few articles have been published on (S)-5-Phenyloxazolidine-2-thione.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5    2                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₉NOS

Average Mass

179.2400 Da

Monoisotopic Mass

179.04049 Da

IUPAC Name

(5S)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol

Traditional Name

(5S)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol

CAS Registry Number

Not Available

SMILES

SC1=NC[C@@H](O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H9NOS/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,12)/t8-/m1/s1

InChI Key

ULDSUTWYOBXEBV-MRVPVSSYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Reseda luteola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Thiocarbamic acid ester
Oxazolidine
Thiocarbamic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.73	ChemAxon
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	2.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.22 m³·mol⁻¹	ChemAxon
Polarizability	18.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75141930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26195519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol (NP0192883)

MOL for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

3D MOL for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

3D SDF for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

3D-SDF for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

PDB for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

3D PDB for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

SMILES for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

INCHI for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

Structure for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)

3D Structure for NP0192883 ((5s)-5-phenyl-4,5-dihydro-1,3-oxazole-2-thiol)