[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane

C20H24N2O2S — CID 25047334

IUPAC[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane
SMILESCC(C)(C)[C@H]1COC(c2ccccc2N=[S@@](C)(=O)c2ccccc2)=N1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)18-14-24-19(21-18)16-12-8-9-13-17(16)22-25(4,23)15-10-6-5-7-11-15/h5-13,18H,14H2,1-4H3/t18-,25+/m1/s1
InChIKeySGVUDJNROPMSDY-CJAUYULYSA-N
MW356.49 g/mol
LogP4.67
Rot. Bonds3

About [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane

[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane (PubChem CID 25047334) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane
PubChem CID25047334
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane
SMILESCC(C)(C)[C@H]1COC(c2ccccc2N=[S@@](C)(=O)c2ccccc2)=N1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)18-14-24-19(21-18)16-12-8-9-13-17(16)22-25(4,23)15-10-6-5-7-11-15/h5-13,18H,14H2,1-4H3/t18-,25+/m1/s1
InChIKeySGVUDJNROPMSDY-CJAUYULYSA-N
XLogP4.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
The IUPAC name of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane (CID 25047334) is [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane is CC(C)(C)[C@H]1COC(c2ccccc2N=[S@@](C)(=O)c2ccccc2)=N1.
What is the InChIKey of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
The InChIKey is SGVUDJNROPMSDY-CJAUYULYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-20(2,3)18-14-24-19(21-18)16-12-8-9-13-17(16)22-25(4,23)15-10-6-5-7-11-15/h5-13,18H,14H2,1-4H3/t18-,25+/m1/s1.
What are the key properties of [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane has a molecular weight of 356.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]imino-methyl-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 25047334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).