2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole

C18H11F3N2OS2 — CID 46083417

IUPAC2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nc4ccccc4o3)cs2)cc1
InChIInChI=1S/C18H11F3N2OS2/c19-18(20,21)12-7-5-11(6-8-12)16-22-13(9-25-16)10-26-17-23-14-3-1-2-4-15(14)24-17/h1-9H,10H2
InChIKeyXSNMJPFDWXNHDA-UHFFFAOYSA-N
MW392.43 g/mol
LogP6.26
Rot. Bonds4

About 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 46083417) has the molecular formula C18H11F3N2OS2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID46083417
Molecular FormulaC18H11F3N2OS2
Molecular Weight392.43 g/mol
Exact Mass392.03
IUPAC Name2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nc4ccccc4o3)cs2)cc1
InChIInChI=1S/C18H11F3N2OS2/c19-18(20,21)12-7-5-11(6-8-12)16-22-13(9-25-16)10-26-17-23-14-3-1-2-4-15(14)24-17/h1-9H,10H2
InChIKeyXSNMJPFDWXNHDA-UHFFFAOYSA-N
XLogP6.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 46083417) is 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole is FC(F)(F)c1ccc(-c2nc(CSc3nc4ccccc4o3)cs2)cc1.
What is the InChIKey of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is XSNMJPFDWXNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2OS2/c19-18(20,21)12-7-5-11(6-8-12)16-22-13(9-25-16)10-26-17-23-14-3-1-2-4-15(14)24-17/h1-9H,10H2.
What are the key properties of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 392.43 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 46083417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).