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

C20H18ClN3O4S3 — CID 87973347

IUPAC3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC=Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN3O4S3/c1-24(25)20(29)30-12-2-3-17-23-18(13-6-10-16(11-7-13)31(22,26)27)19(28-17)14-4-8-15(21)9-5-14/h2-11,25H,12H2,1H3,(H2,22,26,27)
InChIKeyZTQYAQKDDGYRQU-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.66
Rot. Bonds6

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

3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 87973347) has the molecular formula C20H18ClN3O4S3 and a molecular weight of 496.04 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
PubChem CID87973347
Molecular FormulaC20H18ClN3O4S3
Molecular Weight496.04 g/mol
Exact Mass495.01
IUPAC Name3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC=Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H18ClN3O4S3/c1-24(25)20(29)30-12-2-3-17-23-18(13-6-10-16(11-7-13)31(22,26)27)19(28-17)14-4-8-15(21)9-5-14/h2-11,25H,12H2,1H3,(H2,22,26,27)
InChIKeyZTQYAQKDDGYRQU-UHFFFAOYSA-N
XLogP4.66
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.66
H-Bond Donors ≤ 52
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-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973390
[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
CID 22505336
3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87974182
2-[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
CID 11949254
ethyl 2-[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11949253
4-[2-benzyl-4-(4-chlorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 18701480
2-[4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 22505648
2-bromo-2-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetic acid
CID 54020912
3-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylpropanamide
CID 87973590
2-[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 22505117
3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate
CID 22505606
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-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate (CID 87973347) is 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate is CN(O)C(=S)SCC=Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is ZTQYAQKDDGYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S3/c1-24(25)20(29)30-12-2-3-17-23-18(13-6-10-16(11-7-13)31(22,26)27)19(28-17)14-4-8-15(21)9-5-14/h2-11,25H,12H2,1H3,(H2,22,26,27).
What are the key properties of 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 496.04 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 87973347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).