2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole

C15H10ClF2N3S — CID 177007508

IUPAC2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole
SMILESCC(F)(F)c1ccc(-c2nnc(-c3cccnc3Cl)s2)cc1
InChIInChI=1S/C15H10ClF2N3S/c1-15(17,18)10-6-4-9(5-7-10)13-20-21-14(22-13)11-3-2-8-19-12(11)16/h2-8H,1H3
InChIKeyBEMWHAJPSNXWAO-UHFFFAOYSA-N
MW337.78 g/mol
LogP5.03
Rot. Bonds3

About 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole

2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 177007508) has the molecular formula C15H10ClF2N3S and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole
PubChem CID177007508
Molecular FormulaC15H10ClF2N3S
Molecular Weight337.78 g/mol
Exact Mass337.03
IUPAC Name2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole
SMILESCC(F)(F)c1ccc(-c2nnc(-c3cccnc3Cl)s2)cc1
InChIInChI=1S/C15H10ClF2N3S/c1-15(17,18)10-6-4-9(5-7-10)13-20-21-14(22-13)11-3-2-8-19-12(11)16/h2-8H,1H3
InChIKeyBEMWHAJPSNXWAO-UHFFFAOYSA-N
XLogP5.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.78
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole (CID 177007508) is 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole is CC(F)(F)c1ccc(-c2nnc(-c3cccnc3Cl)s2)cc1.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is BEMWHAJPSNXWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3S/c1-15(17,18)10-6-4-9(5-7-10)13-20-21-14(22-13)11-3-2-8-19-12(11)16/h2-8H,1H3.
What are the key properties of 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole?
2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 337.78 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 177007508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).