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

C21H14Cl2N2OS3 — CID 3591378

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

1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3591378) has the molecular formula C21H14Cl2N2OS3 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 3591378
• Molecular Formula: C21H14Cl2N2OS3
• Molecular Weight: 477.46 g/mol
• Exact Mass: 475.96
• IUPAC Name: 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H14Cl2N2OS3/c22-17-9-8-14(10-18(17)23)19(26)12-28-21-25-24-20(29-21)27-11-15-6-3-5-13-4-1-2-7-16(13)15/h1-10H,11-12H2
• InChIKey: JZTLCDVIAIROBB-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 42.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 3591378) is 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is JZTLCDVIAIROBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2OS3/c22-17-9-8-14(10-18(17)23)19(26)12-28-21-25-24-20(29-21)27-11-15-6-3-5-13-4-1-2-7-16(13)15/h1-10H,11-12H2.

What are the key properties of 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 477.46 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3591378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).