2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C18H15ClN2OS3 — CID 2416009

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H15ClN2OS3/c1-12-2-6-14(7-3-12)16(22)11-24-18-21-20-17(25-18)23-10-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3
InChIKeyVGUGTDYCGUTCEE-UHFFFAOYSA-N
MW406.99 g/mol
LogP5.77
Rot. Bonds7

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 2416009) has the molecular formula C18H15ClN2OS3 and a molecular weight of 406.99 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID2416009
Molecular FormulaC18H15ClN2OS3
Molecular Weight406.99 g/mol
Exact Mass406.00
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H15ClN2OS3/c1-12-2-6-14(7-3-12)16(22)11-24-18-21-20-17(25-18)23-10-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3
InChIKeyVGUGTDYCGUTCEE-UHFFFAOYSA-N
XLogP5.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.99
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 2416009) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is VGUGTDYCGUTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS3/c1-12-2-6-14(7-3-12)16(22)11-24-18-21-20-17(25-18)23-10-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 406.99 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2416009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).