S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate

C19H13F3N2O4S — CID 15729115

IUPACS-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate
SMILESCc1onc(C(=O)Sc2ccccc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H13F3N2O4S/c1-11-15(16(24-28-11)18(26)29-14-5-3-2-4-6-14)17(25)23-12-7-9-13(10-8-12)27-19(20,21)22/h2-10H,1H3,(H,23,25)
InChIKeyUMIIDACXGOBWRP-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.07
Rot. Bonds5

About S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate

S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate (PubChem CID 15729115) has the molecular formula C19H13F3N2O4S and a molecular weight of 422.38 g/mol. Its IUPAC name is S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate.

Molecular Properties

Compound NameS-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate
PubChem CID15729115
Molecular FormulaC19H13F3N2O4S
Molecular Weight422.38 g/mol
Exact Mass422.05
IUPAC NameS-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate
SMILESCc1onc(C(=O)Sc2ccccc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H13F3N2O4S/c1-11-15(16(24-28-11)18(26)29-14-5-3-2-4-6-14)17(25)23-12-7-9-13(10-8-12)27-19(20,21)22/h2-10H,1H3,(H,23,25)
InChIKeyUMIIDACXGOBWRP-UHFFFAOYSA-N
XLogP5.07
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate
CID 15729101
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
3-methyl-5-(methylamino)-N-[4-(trifluoromethoxy)phenyl]-1,2-thiazole-4-carboxamide
CID 27449178
N-(4-phenyldiazenylphenyl)-4-(trifluoromethoxy)benzamide
CID 7927077
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
3-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 23633123
5-methyl-3-[(4-methylphenyl)sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 53115373
5-methyl-3-phenyl-N-(4-propoxyphenyl)-1,2-oxazole-4-carboxamide
CID 2198505
2-(benzenesulfonamido)-4-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 16944408
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236

Frequently Asked Questions

What is the IUPAC name of S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate?
The IUPAC name of S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate (CID 15729115) is S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate.
What is the SMILES notation for S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate?
The canonical SMILES for S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate is Cc1onc(C(=O)Sc2ccccc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate?
The InChIKey is UMIIDACXGOBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4S/c1-11-15(16(24-28-11)18(26)29-14-5-3-2-4-6-14)17(25)23-12-7-9-13(10-8-12)27-19(20,21)22/h2-10H,1H3,(H,23,25).
What are the key properties of S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate?
S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate has a molecular weight of 422.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 5-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoyl]-1,2-oxazole-3-carbothioate is sourced from PubChem (CID 15729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).