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

C18H10Cl4N2O2S3 — CID 4671712

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

1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4671712) has the molecular formula C18H10Cl4N2O2S3 and a molecular weight of 524.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4671712
• Molecular Formula: C18H10Cl4N2O2S3
• Molecular Weight: 524.30 g/mol
• Exact Mass: 521.87
• IUPAC Name: 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H10Cl4N2O2S3/c19-11-3-1-9(5-13(11)21)15(25)7-27-17-23-24-18(29-17)28-8-16(26)10-2-4-12(20)14(22)6-10/h1-6H,7-8H2
• InChIKey: HRYJFOHNJKCTTD-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 59.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.30
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4671712) is 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is HRYJFOHNJKCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl4N2O2S3/c19-11-3-1-9(5-13(11)21)15(25)7-27-17-23-24-18(29-17)28-8-16(26)10-2-4-12(20)14(22)6-10/h1-6H,7-8H2.

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

1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 524.30 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-2-[[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4671712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).