5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile

C19H13BrN2O6S — CID 166597202

IUPAC5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3cc4c(cc3Br)OCO4)o2)cc1
InChIInChI=1S/C19H13BrN2O6S/c1-25-13-4-2-11(3-5-13)18-22-15(8-21)19(28-18)29(23,24)9-12-6-16-17(7-14(12)20)27-10-26-16/h2-7H,9-10H2,1H3
InChIKeyWZSVTDVWBLVNDC-UHFFFAOYSA-N
MW477.29 g/mol
LogP3.69
Rot. Bonds5

About 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile

5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 166597202) has the molecular formula C19H13BrN2O6S and a molecular weight of 477.29 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID166597202
Molecular FormulaC19H13BrN2O6S
Molecular Weight477.29 g/mol
Exact Mass475.97
IUPAC Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3cc4c(cc3Br)OCO4)o2)cc1
InChIInChI=1S/C19H13BrN2O6S/c1-25-13-4-2-11(3-5-13)18-22-15(8-21)19(28-18)29(23,24)9-12-6-16-17(7-14(12)20)27-10-26-16/h2-7H,9-10H2,1H3
InChIKeyWZSVTDVWBLVNDC-UHFFFAOYSA-N
XLogP3.69
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 166597202) is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(S(=O)(=O)Cc3cc4c(cc3Br)OCO4)o2)cc1.
What is the InChIKey of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is WZSVTDVWBLVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O6S/c1-25-13-4-2-11(3-5-13)18-22-15(8-21)19(28-18)29(23,24)9-12-6-16-17(7-14(12)20)27-10-26-16/h2-7H,9-10H2,1H3.
What are the key properties of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 477.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfonyl]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 166597202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).