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

C17H11Cl3N2OS3 — CID 3694662

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl3N2OS3/c18-12-4-1-10(2-5-12)8-24-16-21-22-17(26-16)25-9-15(23)11-3-6-13(19)14(20)7-11/h1-7H,8-9H2
InChIKeyFXCBGQQPKKELJI-UHFFFAOYSA-N
MW461.85 g/mol
LogP6.77
Rot. Bonds7

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone (PubChem CID 3694662) has the molecular formula C17H11Cl3N2OS3 and a molecular weight of 461.85 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
PubChem CID3694662
Molecular FormulaC17H11Cl3N2OS3
Molecular Weight461.85 g/mol
Exact Mass459.91
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl3N2OS3/c18-12-4-1-10(2-5-12)8-24-16-21-22-17(26-16)25-9-15(23)11-3-6-13(19)14(20)7-11/h1-7H,8-9H2
InChIKeyFXCBGQQPKKELJI-UHFFFAOYSA-N
XLogP6.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 56.77
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-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone (CID 3694662) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is FXCBGQQPKKELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2OS3/c18-12-4-1-10(2-5-12)8-24-16-21-22-17(26-16)25-9-15(23)11-3-6-13(19)14(20)7-11/h1-7H,8-9H2.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 461.85 g/mol, XLogP of 6.77, 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-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 3694662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).