1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol

C12H8ClF3N2O3S — CID 143872017

IUPAC1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol
SMILESO=NC(O)(c1ncc(COc2ccc(Cl)cc2)s1)C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O3S/c13-7-1-3-8(4-2-7)21-6-9-5-17-10(22-9)11(19,18-20)12(14,15)16/h1-5,19H,6H2
InChIKeyYNCBPKVOPPUWIY-UHFFFAOYSA-N
MW352.72 g/mol
LogP3.85
Rot. Bonds5

About 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol

1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol (PubChem CID 143872017) has the molecular formula C12H8ClF3N2O3S and a molecular weight of 352.72 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol.

Molecular Properties

Compound Name1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol
PubChem CID143872017
Molecular FormulaC12H8ClF3N2O3S
Molecular Weight352.72 g/mol
Exact Mass351.99
IUPAC Name1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol
SMILESO=NC(O)(c1ncc(COc2ccc(Cl)cc2)s1)C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O3S/c13-7-1-3-8(4-2-7)21-6-9-5-17-10(22-9)11(19,18-20)12(14,15)16/h1-5,19H,6H2
InChIKeyYNCBPKVOPPUWIY-UHFFFAOYSA-N
XLogP3.85
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol 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 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol?
The IUPAC name of 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol (CID 143872017) is 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol.
What is the SMILES notation for 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol?
The canonical SMILES for 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol is O=NC(O)(c1ncc(COc2ccc(Cl)cc2)s1)C(F)(F)F.
What is the InChIKey of 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol?
The InChIKey is YNCBPKVOPPUWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3S/c13-7-1-3-8(4-2-7)21-6-9-5-17-10(22-9)11(19,18-20)12(14,15)16/h1-5,19H,6H2.
What are the key properties of 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol?
1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol has a molecular weight of 352.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-nitrosoethanol is sourced from PubChem (CID 143872017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).