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

C30H22N2O2S3 — CID 3116869

IUPAC2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H22N2O2S3/c33-27(25-15-11-23(12-16-25)21-7-3-1-4-8-21)19-35-29-31-32-30(37-29)36-20-28(34)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyULMVPDGSWUOYRA-UHFFFAOYSA-N
MW538.72 g/mol
LogP7.82
Rot. Bonds10

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

2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 3116869) has the molecular formula C30H22N2O2S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID3116869
Molecular FormulaC30H22N2O2S3
Molecular Weight538.72 g/mol
Exact Mass538.08
IUPAC Name2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H22N2O2S3/c33-27(25-15-11-23(12-16-25)21-7-3-1-4-8-21)19-35-29-31-32-30(37-29)36-20-28(34)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyULMVPDGSWUOYRA-UHFFFAOYSA-N
XLogP7.82
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 3116869) is 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is O=C(CSc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is ULMVPDGSWUOYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2S3/c33-27(25-15-11-23(12-16-25)21-7-3-1-4-8-21)19-35-29-31-32-30(37-29)36-20-28(34)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 538.72 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 3116869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).