3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

C20H19N3O6S — CID 33277995

IUPAC3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESCOc1cc(-c2nnc(SCCn3c(=O)oc4ccccc43)o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O6S/c1-25-15-10-12(11-16(26-2)17(15)27-3)18-21-22-19(29-18)30-9-8-23-13-6-4-5-7-14(13)28-20(23)24/h4-7,10-11H,8-9H2,1-3H3
InChIKeyVPNNJEVSCYSWSY-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.46
Rot. Bonds8

About 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 33277995) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
PubChem CID33277995
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESCOc1cc(-c2nnc(SCCn3c(=O)oc4ccccc43)o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O6S/c1-25-15-10-12(11-16(26-2)17(15)27-3)18-21-22-19(29-18)30-9-8-23-13-6-4-5-7-14(13)28-20(23)24/h4-7,10-11H,8-9H2,1-3H3
InChIKeyVPNNJEVSCYSWSY-UHFFFAOYSA-N
XLogP3.46
TPSA101.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 3568203
3-[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 33277715
3-[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33272115
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (CID 33277995) is 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is COc1cc(-c2nnc(SCCn3c(=O)oc4ccccc43)o2)cc(OC)c1OC.
What is the InChIKey of 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is VPNNJEVSCYSWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-25-15-10-12(11-16(26-2)17(15)27-3)18-21-22-19(29-18)30-9-8-23-13-6-4-5-7-14(13)28-20(23)24/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 429.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 33277995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).