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

C20H19ClN2OS3 — CID 2443310

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C20H19ClN2OS3/c1-12-8-14(3)17(9-13(12)2)18(24)11-26-20-23-22-19(27-20)25-10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3
InChIKeyTYXSURYNMJQQGR-UHFFFAOYSA-N
MW435.04 g/mol
LogP6.38
Rot. Bonds7

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2443310) has the molecular formula C20H19ClN2OS3 and a molecular weight of 435.04 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2443310
Molecular FormulaC20H19ClN2OS3
Molecular Weight435.04 g/mol
Exact Mass434.03
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C20H19ClN2OS3/c1-12-8-14(3)17(9-13(12)2)18(24)11-26-20-23-22-19(27-20)25-10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3
InChIKeyTYXSURYNMJQQGR-UHFFFAOYSA-N
XLogP6.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.04
LogP ≤ 56.38
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-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 2443310) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1C.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is TYXSURYNMJQQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS3/c1-12-8-14(3)17(9-13(12)2)18(24)11-26-20-23-22-19(27-20)25-10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 435.04 g/mol, XLogP of 6.38, 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-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2443310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).