(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole

C33H33NO5S — CID 138550999

IUPAC(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1cc([C@H]2COC(c3ccccc3[S@@](=O)c3ccc(-c4c(C)cc(C)cc4C)cc3)=N2)cc(OC)c1OC
InChIInChI=1S/C33H33NO5S/c1-20-15-21(2)31(22(3)16-20)23-11-13-25(14-12-23)40(35)30-10-8-7-9-26(30)33-34-27(19-39-33)24-17-28(36-4)32(38-6)29(18-24)37-5/h7-18,27H,19H2,1-6H3/t27-,40+/m1/s1
InChIKeyQJMWQZGQJXZTQK-NBSZDIBVSA-N
MW555.70 g/mol
LogP6.99
Rot. Bonds8

About (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole

(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 138550999) has the molecular formula C33H33NO5S and a molecular weight of 555.70 g/mol. Its IUPAC name is (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID138550999
Molecular FormulaC33H33NO5S
Molecular Weight555.70 g/mol
Exact Mass555.21
IUPAC Name(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1cc([C@H]2COC(c3ccccc3[S@@](=O)c3ccc(-c4c(C)cc(C)cc4C)cc3)=N2)cc(OC)c1OC
InChIInChI=1S/C33H33NO5S/c1-20-15-21(2)31(22(3)16-20)23-11-13-25(14-12-23)40(35)30-10-8-7-9-26(30)33-34-27(19-39-33)24-17-28(36-4)32(38-6)29(18-24)37-5/h7-18,27H,19H2,1-6H3/t27-,40+/m1/s1
InChIKeyQJMWQZGQJXZTQK-NBSZDIBVSA-N
XLogP6.99
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (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) is (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is COc1cc([C@H]2COC(c3ccccc3[S@@](=O)c3ccc(-c4c(C)cc(C)cc4C)cc3)=N2)cc(OC)c1OC.
What is the InChIKey of (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is QJMWQZGQJXZTQK-NBSZDIBVSA-N. The full InChI is InChI=1S/C33H33NO5S/c1-20-15-21(2)31(22(3)16-20)23-11-13-25(14-12-23)40(35)30-10-8-7-9-26(30)33-34-27(19-39-33)24-17-28(36-4)32(38-6)29(18-24)37-5/h7-18,27H,19H2,1-6H3/t27-,40+/m1/s1.
What are the key properties of (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 555.70 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138550999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).