3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride

C28H23Cl5F6N4O4S3 — CID 159361059

IUPAC3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride
SMILESC.C.FC(F)(F)c1ccc(-c2nnc(-c3sccc3Cl)o2)cc1.NNC(=O)c1sccc1Cl.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=S(Cl)Cl
InChIInChI=1S/C13H6ClF3N2OS.C8H4ClF3O.C5H5ClN2OS.2CH4.Cl2OS/c14-9-5-6-21-10(9)12-19-18-11(20-12)7-1-3-8(4-2-7)13(15,16)17;9-7(13)5-1-3-6(4-2-5)8(10,11)12;6-3-1-2-10-4(3)5(9)8-7;;;1-4(2)3/h1-6H;1-4H;1-2H,7H2,(H,8,9);2*1H4;
InChIKeyLINURRILTCZTKZ-UHFFFAOYSA-N
MW866.97 g/mol
LogP11.54
Rot. Bonds4

About 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride

3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride (PubChem CID 159361059) has the molecular formula C28H23Cl5F6N4O4S3 and a molecular weight of 866.97 g/mol. Its IUPAC name is 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride
PubChem CID159361059
Molecular FormulaC28H23Cl5F6N4O4S3
Molecular Weight866.97 g/mol
Exact Mass863.92
IUPAC Name3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride
SMILESC.C.FC(F)(F)c1ccc(-c2nnc(-c3sccc3Cl)o2)cc1.NNC(=O)c1sccc1Cl.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=S(Cl)Cl
InChIInChI=1S/C13H6ClF3N2OS.C8H4ClF3O.C5H5ClN2OS.2CH4.Cl2OS/c14-9-5-6-21-10(9)12-19-18-11(20-12)7-1-3-8(4-2-7)13(15,16)17;9-7(13)5-1-3-6(4-2-5)8(10,11)12;6-3-1-2-10-4(3)5(9)8-7;;;1-4(2)3/h1-6H;1-4H;1-2H,7H2,(H,8,9);2*1H4;
InChIKeyLINURRILTCZTKZ-UHFFFAOYSA-N
XLogP11.54
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride (CID 159361059) is 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride is C.C.FC(F)(F)c1ccc(-c2nnc(-c3sccc3Cl)o2)cc1.NNC(=O)c1sccc1Cl.O=C(Cl)c1ccc(C(F)(F)F)cc1.O=S(Cl)Cl.
What is the InChIKey of 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride?
The InChIKey is LINURRILTCZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2OS.C8H4ClF3O.C5H5ClN2OS.2CH4.Cl2OS/c14-9-5-6-21-10(9)12-19-18-11(20-12)7-1-3-8(4-2-7)13(15,16)17;9-7(13)5-1-3-6(4-2-5)8(10,11)12;6-3-1-2-10-4(3)5(9)8-7;;;1-4(2)3/h1-6H;1-4H;1-2H,7H2,(H,8,9);2*1H4;.
What are the key properties of 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride?
3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride has a molecular weight of 866.97 g/mol, XLogP of 11.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorothiophene-2-carbohydrazide;2-(3-chlorothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole;methane;thionyl dichloride;4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 159361059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).