2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole

C15H14ClN3OS2 — CID 124884904

IUPAC2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
SMILESC[C@@H](Cc1nnc(SCc2csc(Cl)n2)o1)c1ccccc1
InChIInChI=1S/C15H14ClN3OS2/c1-10(11-5-3-2-4-6-11)7-13-18-19-15(20-13)22-9-12-8-21-14(16)17-12/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
InChIKeyATWGXEVKUGUXFE-JTQLQIEISA-N
MW351.88 g/mol
LogP4.82
Rot. Bonds6

About 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole

2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole (PubChem CID 124884904) has the molecular formula C15H14ClN3OS2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
PubChem CID124884904
Molecular FormulaC15H14ClN3OS2
Molecular Weight351.88 g/mol
Exact Mass351.03
IUPAC Name2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
SMILESC[C@@H](Cc1nnc(SCc2csc(Cl)n2)o1)c1ccccc1
InChIInChI=1S/C15H14ClN3OS2/c1-10(11-5-3-2-4-6-11)7-13-18-19-15(20-13)22-9-12-8-21-14(16)17-12/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1
InChIKeyATWGXEVKUGUXFE-JTQLQIEISA-N
XLogP4.82
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole (CID 124884904) is 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole is C[C@@H](Cc1nnc(SCc2csc(Cl)n2)o1)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole?
The InChIKey is ATWGXEVKUGUXFE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClN3OS2/c1-10(11-5-3-2-4-6-11)7-13-18-19-15(20-13)22-9-12-8-21-14(16)17-12/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole?
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole has a molecular weight of 351.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole is sourced from PubChem (CID 124884904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).