methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate

C19H18N2O5S2 — CID 67594618

IUPACmethyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N2O5S2/c1-25-17(22)12-27-11-16-18(13-7-9-15(10-8-13)28(20,23)24)19(21-26-16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,20,23,24)
InChIKeyUIHJAVLYFXXRLF-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate

methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate (PubChem CID 67594618) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate
PubChem CID67594618
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Namemethyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N2O5S2/c1-25-17(22)12-27-11-16-18(13-7-9-15(10-8-13)28(20,23)24)19(21-26-16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,20,23,24)
InChIKeyUIHJAVLYFXXRLF-UHFFFAOYSA-N
XLogP3.06
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate (CID 67594618) is methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate is COC(=O)CSCc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate?
The InChIKey is UIHJAVLYFXXRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-25-17(22)12-27-11-16-18(13-7-9-15(10-8-13)28(20,23)24)19(21-26-16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,20,23,24).
What are the key properties of methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate?
methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate has a molecular weight of 418.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate is sourced from PubChem (CID 67594618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).