(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole

C25H25NO5S — CID 138550864

IUPAC(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCOc1cc([C@H]2COC(c3ccccc3[S@@](=O)c3ccc(C)cc3)=N2)cc(OC)c1OC
InChIInChI=1S/C25H25NO5S/c1-16-9-11-18(12-10-16)32(27)23-8-6-5-7-19(23)25-26-20(15-31-25)17-13-21(28-2)24(30-4)22(14-17)29-3/h5-14,20H,15H2,1-4H3/t20-,32+/m1/s1
InChIKeyYENCJCKZIUZWBQ-CGKQSPDFSA-N
MW451.54 g/mol
LogP4.71
Rot. Bonds7

About (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole

(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 138550864) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID138550864
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCOc1cc([C@H]2COC(c3ccccc3[S@@](=O)c3ccc(C)cc3)=N2)cc(OC)c1OC
InChIInChI=1S/C25H25NO5S/c1-16-9-11-18(12-10-16)32(27)23-8-6-5-7-19(23)25-26-20(15-31-25)17-13-21(28-2)24(30-4)22(14-17)29-3/h5-14,20H,15H2,1-4H3/t20-,32+/m1/s1
InChIKeyYENCJCKZIUZWBQ-CGKQSPDFSA-N
XLogP4.71
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550999
(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551003
(4R)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551066
2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 138551067
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
2-[4-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 155937073
1-bromo-2,5-dimethoxy-4-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 134969171
4-(4-methylphenyl)-2-[3-[4-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 67533219
tert-butyl-dimethyl-[[3,4,5-trimethoxy-2-[6-(4-methylphenyl)sulfinyl-1,3-benzodioxol-5-yl]phenyl]methoxy]silane
CID 132538697
(4S)-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 101265562
2-[4,5-dimethyl-2-(4-methylphenyl)sulfinylphenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 147716280
[(2R,4R,5R)-2-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 102489225

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole (CID 138550864) is (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole is COc1cc([C@H]2COC(c3ccccc3[S@@](=O)c3ccc(C)cc3)=N2)cc(OC)c1OC.
What is the InChIKey of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is YENCJCKZIUZWBQ-CGKQSPDFSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-16-9-11-18(12-10-16)32(27)23-8-6-5-7-19(23)25-26-20(15-31-25)17-13-21(28-2)24(30-4)22(14-17)29-3/h5-14,20H,15H2,1-4H3/t20-,32+/m1/s1.
What are the key properties of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 451.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138550864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).