[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate

C21H22FN3O5S3 — CID 22505481

IUPAC[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate
SMILESCCCCN(O)C(=S)Sc1nc(-c2ccc(OC)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C21H22FN3O5S3/c1-3-4-11-25(26)21(31)32-20-24-18(14-7-10-17(29-2)16(22)12-14)19(30-20)13-5-8-15(9-6-13)33(23,27)28/h5-10,12,26H,3-4,11H2,1-2H3,(H2,23,27,28)
InChIKeyRKWGWSTYFZOXMR-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.67
Rot. Bonds8

About [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate

[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate (PubChem CID 22505481) has the molecular formula C21H22FN3O5S3 and a molecular weight of 511.62 g/mol. Its IUPAC name is [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate.

Molecular Properties

Compound Name[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate
PubChem CID22505481
Molecular FormulaC21H22FN3O5S3
Molecular Weight511.62 g/mol
Exact Mass511.07
IUPAC Name[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate
SMILESCCCCN(O)C(=S)Sc1nc(-c2ccc(OC)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C21H22FN3O5S3/c1-3-4-11-25(26)21(31)32-20-24-18(14-7-10-17(29-2)16(22)12-14)19(30-20)13-5-8-15(9-6-13)33(23,27)28/h5-10,12,26H,3-4,11H2,1-2H3,(H2,23,27,28)
InChIKeyRKWGWSTYFZOXMR-UHFFFAOYSA-N
XLogP4.67
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate?
The IUPAC name of [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate (CID 22505481) is [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate.
What is the SMILES notation for [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate?
The canonical SMILES for [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate is CCCCN(O)C(=S)Sc1nc(-c2ccc(OC)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)o1.
What is the InChIKey of [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate?
The InChIKey is RKWGWSTYFZOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S3/c1-3-4-11-25(26)21(31)32-20-24-18(14-7-10-17(29-2)16(22)12-14)19(30-20)13-5-8-15(9-6-13)33(23,27)28/h5-10,12,26H,3-4,11H2,1-2H3,(H2,23,27,28).
What are the key properties of [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate?
[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate has a molecular weight of 511.62 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate is sourced from PubChem (CID 22505481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).