N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide

C17H8ClF6N3OS — CID 134137371

IUPACN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8ClF6N3OS/c18-12-4-2-1-3-11(12)14-26-27-15(29-14)25-13(28)8-5-9(16(19,20)21)7-10(6-8)17(22,23)24/h1-7H,(H,25,27,28)
InChIKeyGAHKUNFEUCJFBS-UHFFFAOYSA-N
MW451.78 g/mol
LogP6.15
Rot. Bonds3

About N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 134137371) has the molecular formula C17H8ClF6N3OS and a molecular weight of 451.78 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID134137371
Molecular FormulaC17H8ClF6N3OS
Molecular Weight451.78 g/mol
Exact Mass451.00
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8ClF6N3OS/c18-12-4-2-1-3-11(12)14-26-27-15(29-14)25-13(28)8-5-9(16(19,20)21)7-10(6-8)17(22,23)24/h1-7H,(H,25,27,28)
InChIKeyGAHKUNFEUCJFBS-UHFFFAOYSA-N
XLogP6.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1103113
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
4-fluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741029
2-chloro-N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 2192320
2-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 2363161
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 5157299
3-(chloromethyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 134137576
3-(chloromethyl)-N-(5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl)benzamide
CID 134149695
2-chloro-N-[5-(2-fluorobenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 783368
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 4380426

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 134137371) is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1nnc(-c2ccccc2Cl)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GAHKUNFEUCJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N3OS/c18-12-4-2-1-3-11(12)14-26-27-15(29-14)25-13(28)8-5-9(16(19,20)21)7-10(6-8)17(22,23)24/h1-7H,(H,25,27,28).
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 451.78 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 134137371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).