2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

C21H22N2O2S3 — CID 4790984

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCOc1ccc(CSc2nnc(SCC(=O)c3c(C)cc(C)cc3C)s2)cc1
InChIInChI=1S/C21H22N2O2S3/c1-13-9-14(2)19(15(3)10-13)18(24)12-27-21-23-22-20(28-21)26-11-16-5-7-17(25-4)8-6-16/h5-10H,11-12H2,1-4H3
InChIKeyMLHNWHSKTSEARW-UHFFFAOYSA-N
MW430.62 g/mol
LogP5.74
Rot. Bonds8

About 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 4790984) has the molecular formula C21H22N2O2S3 and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID4790984
Molecular FormulaC21H22N2O2S3
Molecular Weight430.62 g/mol
Exact Mass430.08
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCOc1ccc(CSc2nnc(SCC(=O)c3c(C)cc(C)cc3C)s2)cc1
InChIInChI=1S/C21H22N2O2S3/c1-13-9-14(2)19(15(3)10-13)18(24)12-27-21-23-22-20(28-21)26-11-16-5-7-17(25-4)8-6-16/h5-10H,11-12H2,1-4H3
InChIKeyMLHNWHSKTSEARW-UHFFFAOYSA-N
XLogP5.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone with MolForge

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Related Compounds

2-[[5-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 2469060
2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1272993
ethyl 4-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600930
N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2460430
1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17422214
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 55400861
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone (CID 4790984) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is COc1ccc(CSc2nnc(SCC(=O)c3c(C)cc(C)cc3C)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is MLHNWHSKTSEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S3/c1-13-9-14(2)19(15(3)10-13)18(24)12-27-21-23-22-20(28-21)26-11-16-5-7-17(25-4)8-6-16/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 430.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 4790984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).