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

C18H16ClN3O4S3 — CID 22505336

IUPAC[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C18H16ClN3O4S3/c1-22(23)18(27)28-10-15-21-16(11-2-6-13(19)7-3-11)17(26-15)12-4-8-14(9-5-12)29(20,24)25/h2-9,23H,10H2,1H3,(H2,20,24,25)
InChIKeyJTGNQJRNKHYKLZ-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.15
Rot. Bonds5

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

[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 22505336) has the molecular formula C18H16ClN3O4S3 and a molecular weight of 470.00 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
PubChem CID22505336
Molecular FormulaC18H16ClN3O4S3
Molecular Weight470.00 g/mol
Exact Mass469.00
IUPAC Name[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C18H16ClN3O4S3/c1-22(23)18(27)28-10-15-21-16(11-2-6-13(19)7-3-11)17(26-15)12-4-8-14(9-5-12)29(20,24)25/h2-9,23H,10H2,1H3,(H2,20,24,25)
InChIKeyJTGNQJRNKHYKLZ-UHFFFAOYSA-N
XLogP4.15
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.15
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-[5-(4-chlorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973347
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
3-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylpropanamide
CID 87973590
3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87974182
2-[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 22505117
4-[2-(hydroxymethyl)-5-phenyl-1,3-oxazol-4-yl]benzenesulfonamide
CID 18701527
methyl 2-[5-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]acetate
CID 11947914
3-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
CID 87973390
1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
CID 87973340

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate (CID 22505336) is [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate is CN(O)C(=S)SCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1.
What is the InChIKey of [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is JTGNQJRNKHYKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S3/c1-22(23)18(27)28-10-15-21-16(11-2-6-13(19)7-3-11)17(26-15)12-4-8-14(9-5-12)29(20,24)25/h2-9,23H,10H2,1H3,(H2,20,24,25).
What are the key properties of [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate?
[4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 470.00 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 22505336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).