N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C15H11F3N2O3S — CID 5086181

IUPACN-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC1CCSC1=O)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)11-10(12(21)19-9-6-7-24-14(9)22)20-13(23-11)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,21)
InChIKeyMPODNXDLZDOYDU-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.12
Rot. Bonds3

About N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 5086181) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID5086181
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC NameN-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC1CCSC1=O)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)11-10(12(21)19-9-6-7-24-14(9)22)20-13(23-11)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,21)
InChIKeyMPODNXDLZDOYDU-UHFFFAOYSA-N
XLogP3.12
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 5086181) is N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is O=C(NC1CCSC1=O)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MPODNXDLZDOYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)11-10(12(21)19-9-6-7-24-14(9)22)20-13(23-11)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,21).
What are the key properties of N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 5086181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).