2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

C16H15ClN4OS2 — CID 652398

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1
InChIInChI=1S/C16H15ClN4OS2/c1-10-7-11(2)19-15(18-10)23-9-14-20-21-16(22-14)24-8-12-5-3-4-6-13(12)17/h3-7H,8-9H2,1-2H3
InChIKeyQYKYLFJKDRCVPJ-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.71
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 652398) has the molecular formula C16H15ClN4OS2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID652398
Molecular FormulaC16H15ClN4OS2
Molecular Weight378.91 g/mol
Exact Mass378.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1
InChIInChI=1S/C16H15ClN4OS2/c1-10-7-11(2)19-15(18-10)23-9-14-20-21-16(22-14)24-8-12-5-3-4-6-13(12)17/h3-7H,8-9H2,1-2H3
InChIKeyQYKYLFJKDRCVPJ-UHFFFAOYSA-N
XLogP4.71
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 652398) is 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1cc(C)nc(SCc2nnc(SCc3ccccc3Cl)o2)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is QYKYLFJKDRCVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS2/c1-10-7-11(2)19-15(18-10)23-9-14-20-21-16(22-14)24-8-12-5-3-4-6-13(12)17/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 378.91 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 652398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).