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

C17H13ClN2OS3 — CID 2462372

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1
InChIInChI=1S/C17H13ClN2OS3/c18-14-8-6-12(7-9-14)10-22-16-19-20-17(24-16)23-11-15(21)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyJBOUTTAAIWKVSD-UHFFFAOYSA-N
MW392.96 g/mol
LogP5.46
Rot. Bonds7

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 2462372) has the molecular formula C17H13ClN2OS3 and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID2462372
Molecular FormulaC17H13ClN2OS3
Molecular Weight392.96 g/mol
Exact Mass391.99
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1
InChIInChI=1S/C17H13ClN2OS3/c18-14-8-6-12(7-9-14)10-22-16-19-20-17(24-16)23-11-15(21)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyJBOUTTAAIWKVSD-UHFFFAOYSA-N
XLogP5.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.96
LogP ≤ 55.46
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-phenylethanone?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 2462372) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccccc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is JBOUTTAAIWKVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS3/c18-14-8-6-12(7-9-14)10-22-16-19-20-17(24-16)23-11-15(21)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 392.96 g/mol, XLogP of 5.46, 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-phenylethanone is sourced from PubChem (CID 2462372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).