S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate

C15H12N2O3S — CID 2746124

IUPACS-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate
SMILESCc1cc(-c2onc(C)c2C(=O)Sc2ccccc2)no1
InChIInChI=1S/C15H12N2O3S/c1-9-8-12(17-19-9)14-13(10(2)16-20-14)15(18)21-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyDVFCSRCPPGGKJA-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.88
Rot. Bonds3

About S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate

S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate (PubChem CID 2746124) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate.

Molecular Properties

Compound NameS-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate
PubChem CID2746124
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC NameS-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate
SMILESCc1cc(-c2onc(C)c2C(=O)Sc2ccccc2)no1
InChIInChI=1S/C15H12N2O3S/c1-9-8-12(17-19-9)14-13(10(2)16-20-14)15(18)21-11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyDVFCSRCPPGGKJA-UHFFFAOYSA-N
XLogP3.88
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate?
The IUPAC name of S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate (CID 2746124) is S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate.
What is the SMILES notation for S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate?
The canonical SMILES for S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate is Cc1cc(-c2onc(C)c2C(=O)Sc2ccccc2)no1.
What is the InChIKey of S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate?
The InChIKey is DVFCSRCPPGGKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-8-12(17-19-9)14-13(10(2)16-20-14)15(18)21-11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate?
S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate has a molecular weight of 300.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carbothioate is sourced from PubChem (CID 2746124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).