3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C16H11ClF3NO2S — CID 155412894

IUPAC3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Sc3ccccc3Cl)cc2)=NO1
InChIInChI=1S/C16H11ClF3NO2S/c17-12-3-1-2-4-14(12)24-11-7-5-10(6-8-11)13-9-15(22,23-21-13)16(18,19)20/h1-8,22H,9H2
InChIKeyAOUCMXRWFZRLGO-UHFFFAOYSA-N
MW373.78 g/mol
LogP4.87
Rot. Bonds3

About 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155412894) has the molecular formula C16H11ClF3NO2S and a molecular weight of 373.78 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155412894
Molecular FormulaC16H11ClF3NO2S
Molecular Weight373.78 g/mol
Exact Mass373.02
IUPAC Name3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Sc3ccccc3Cl)cc2)=NO1
InChIInChI=1S/C16H11ClF3NO2S/c17-12-3-1-2-4-14(12)24-11-7-5-10(6-8-11)13-9-15(22,23-21-13)16(18,19)20/h1-8,22H,9H2
InChIKeyAOUCMXRWFZRLGO-UHFFFAOYSA-N
XLogP4.87
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155412894) is 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Sc3ccccc3Cl)cc2)=NO1.
What is the InChIKey of 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is AOUCMXRWFZRLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2S/c17-12-3-1-2-4-14(12)24-11-7-5-10(6-8-11)13-9-15(22,23-21-13)16(18,19)20/h1-8,22H,9H2.
What are the key properties of 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 373.78 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)sulfanylphenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155412894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).