2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole

C15H8Cl2F3N3S2 — CID 2746640

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)nc1
InChIInChI=1S/C15H8Cl2F3N3S2/c16-10-2-1-3-11(17)9(10)7-24-14-23-22-13(25-14)12-5-4-8(6-21-12)15(18,19)20/h1-6H,7H2
InChIKeyZVUJTFUQJXSEHA-UHFFFAOYSA-N
MW422.28 g/mol
LogP6.22
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole

2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole (PubChem CID 2746640) has the molecular formula C15H8Cl2F3N3S2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole
PubChem CID2746640
Molecular FormulaC15H8Cl2F3N3S2
Molecular Weight422.28 g/mol
Exact Mass420.95
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)nc1
InChIInChI=1S/C15H8Cl2F3N3S2/c16-10-2-1-3-11(17)9(10)7-24-14-23-22-13(25-14)12-5-4-8(6-21-12)15(18,19)20/h1-6H,7H2
InChIKeyZVUJTFUQJXSEHA-UHFFFAOYSA-N
XLogP6.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole (CID 2746640) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole is FC(F)(F)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)nc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole?
The InChIKey is ZVUJTFUQJXSEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N3S2/c16-10-2-1-3-11(17)9(10)7-24-14-23-22-13(25-14)12-5-4-8(6-21-12)15(18,19)20/h1-6H,7H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole?
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole has a molecular weight of 422.28 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2746640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).