(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole

C17H17NOS — CID 10039487

IUPAC(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1N=C(CSc2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C17H17NOS/c1-13-17(14-8-4-2-5-9-14)19-16(18-13)12-20-15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3/t13-,17-/m1/s1
InChIKeyVYZGQVWSJASXHN-CXAGYDPISA-N
MW283.40 g/mol
LogP4.34
Rot. Bonds4

About (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole

(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 10039487) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
PubChem CID10039487
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1N=C(CSc2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C17H17NOS/c1-13-17(14-8-4-2-5-9-14)19-16(18-13)12-20-15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3/t13-,17-/m1/s1
InChIKeyVYZGQVWSJASXHN-CXAGYDPISA-N
XLogP4.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-oxazole
CID 6539915
(4R)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-oxazole
CID 6539918
4-Benzyl-2-(2-thienyl)-4,5-dihydro-1,3-oxazole
CID 382426
2-(2,6-Difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007824
2-(2-Methylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853174
2-(2-Ethylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853176
(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4S,5S)-4-Phenylsulfanyl-2-p-tolyl-5-vinyl-4,5-dihydro-oxazole
CID 44394797
(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 10064057
2-(2,6-Difluorophenyl)-4-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 76308808
2-(2,6-Difluorophenyl)-4,5-dihydro-4-[4-[(1-methylethyl)thio]phenyl]oxazole
CID 76319747
(4S)-4-phenyl-2-[2-[(R)-propan-2-ylsulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550974

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole (CID 10039487) is (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole is C[C@H]1N=C(CSc2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is VYZGQVWSJASXHN-CXAGYDPISA-N. The full InChI is InChI=1S/C17H17NOS/c1-13-17(14-8-4-2-5-9-14)19-16(18-13)12-20-15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3/t13-,17-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole?
(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 283.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10039487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).