(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

C13H10ClF3N2O3S — CID 55562493

IUPAC(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESO=C(OCc1nnsc1Cl)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C13H10ClF3N2O3S/c14-11-10(18-19-23-11)6-22-12(20)9-3-1-8(2-4-9)5-21-7-13(15,16)17/h1-4H,5-7H2
InChIKeyVSYOYNFJKPNZIY-UHFFFAOYSA-N
MW366.75 g/mol
LogP3.63
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55562493) has the molecular formula C13H10ClF3N2O3S and a molecular weight of 366.75 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55562493
Molecular FormulaC13H10ClF3N2O3S
Molecular Weight366.75 g/mol
Exact Mass366.01
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESO=C(OCc1nnsc1Cl)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C13H10ClF3N2O3S/c14-11-10(18-19-23-11)6-22-12(20)9-3-1-8(2-4-9)5-21-7-13(15,16)17/h1-4H,5-7H2
InChIKeyVSYOYNFJKPNZIY-UHFFFAOYSA-N
XLogP3.63
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 91641393
(5-chlorothiadiazol-4-yl)methyl 4-(furan-2-carbonylamino)benzoate
CID 35277569
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24698396
(5-chlorothiadiazol-4-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 31554533
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 46261955
4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24703974
(5-chlorothiadiazol-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 29253274
ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353221
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 46680941
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35849591

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55562493) is (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is O=C(OCc1nnsc1Cl)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is VSYOYNFJKPNZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3S/c14-11-10(18-19-23-11)6-22-12(20)9-3-1-8(2-4-9)5-21-7-13(15,16)17/h1-4H,5-7H2.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
(5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 366.75 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55562493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).