3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate

C21H20N2O4S3 — CID 87973390

IUPAC3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC=Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H20N2O4S3/c1-23(24)21(28)29-14-6-9-18-22-19(20(27-18)16-7-4-3-5-8-16)15-10-12-17(13-11-15)30(2,25)26/h3-13,24H,14H2,1-2H3
InChIKeyRBRGNNFAWBDEEE-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.76
Rot. Bonds6

About 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate

3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 87973390) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Name3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
PubChem CID87973390
Molecular FormulaC21H20N2O4S3
Molecular Weight460.60 g/mol
Exact Mass460.06
IUPAC Name3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC=Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)o1
InChIInChI=1S/C21H20N2O4S3/c1-23(24)21(28)29-14-6-9-18-22-19(20(27-18)16-7-4-3-5-8-16)15-10-12-17(13-11-15)30(2,25)26/h3-13,24H,14H2,1-2H3
InChIKeyRBRGNNFAWBDEEE-UHFFFAOYSA-N
XLogP4.76
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973347
2-methyl-5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazole
CID 10041271
[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
CID 22505336
4-(4-methylsulfonylphenyl)-5-phenyl-2-(2-phenylethyl)-1,3-oxazole
CID 18701525
2-[4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 22505648
4-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
CID 11947956
5-(4-methylsulfonylphenyl)-2-(phenoxymethyl)-4-phenyl-1,3-oxazole
CID 18701821
3-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylpropanamide
CID 87973590
ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
CID 19698612
2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701865
[3-[4-(4-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl] N-hydroxy-N-methylcarbamodithioate
CID 22505428
4-[2-[(E)-3-[[3-(4-hydroxy-2,6-dimethyloxan-4-yl)phenyl]methoxy]prop-1-enyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246162

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate (CID 87973390) is 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate is CN(O)C(=S)SCC=Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)o1.
What is the InChIKey of 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is RBRGNNFAWBDEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c1-23(24)21(28)29-14-6-9-18-22-19(20(27-18)16-7-4-3-5-8-16)15-10-12-17(13-11-15)30(2,25)26/h3-13,24H,14H2,1-2H3.
What are the key properties of 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 460.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 87973390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).