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

C23H17ClN2OS3 — CID 2424922

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2OS3/c24-20-12-6-16(7-13-20)14-28-22-25-26-23(30-22)29-15-21(27)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyMWNZVTRMAAOTKO-UHFFFAOYSA-N
MW469.06 g/mol
LogP7.13
Rot. Bonds8

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 2424922) has the molecular formula C23H17ClN2OS3 and a molecular weight of 469.06 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID2424922
Molecular FormulaC23H17ClN2OS3
Molecular Weight469.06 g/mol
Exact Mass468.02
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H17ClN2OS3/c24-20-12-6-16(7-13-20)14-28-22-25-26-23(30-22)29-15-21(27)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyMWNZVTRMAAOTKO-UHFFFAOYSA-N
XLogP7.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.06
LogP ≤ 57.13
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-phenylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 2424922) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is MWNZVTRMAAOTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2OS3/c24-20-12-6-16(7-13-20)14-28-22-25-26-23(30-22)29-15-21(27)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,14-15H2.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 469.06 g/mol, XLogP of 7.13, 8 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-phenylphenyl)ethanone is sourced from PubChem (CID 2424922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).