2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide

C18H12Br4N4O2S3 — CID 3536588

About 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide

2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide (PubChem CID 3536588) has the molecular formula C18H12Br4N4O2S3 and a molecular weight of 732.14 g/mol. Its IUPAC name is 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide
• PubChem CID: 3536588
• Molecular Formula: C18H12Br4N4O2S3
• Molecular Weight: 732.14 g/mol
• Exact Mass: 727.69
• IUPAC Name: 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide
• SMILES: O=C(CSc1nnc(SCC(=O)Nc2cc(Br)ccc2Br)s1)Nc1cc(Br)ccc1Br
• InChI: InChI=1S/C18H12Br4N4O2S3/c19-9-1-3-11(21)13(5-9)23-15(27)7-29-17-25-26-18(31-17)30-8-16(28)24-14-6-10(20)2-4-12(14)22/h1-6H,7-8H2,(H,23,27)(H,24,28)
• InChIKey: TYCSFRAYFKSQPH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.14
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide?

The IUPAC name of 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide (CID 3536588) is 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide.

What is the SMILES notation for 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide?

The canonical SMILES for 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide is O=C(CSc1nnc(SCC(=O)Nc2cc(Br)ccc2Br)s1)Nc1cc(Br)ccc1Br.

What is the InChIKey of 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide?

The InChIKey is TYCSFRAYFKSQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br4N4O2S3/c19-9-1-3-11(21)13(5-9)23-15(27)7-29-17-25-26-18(31-17)30-8-16(28)24-14-6-10(20)2-4-12(14)22/h1-6H,7-8H2,(H,23,27)(H,24,28).

What are the key properties of 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide?

2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide has a molecular weight of 732.14 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(2,5-dibromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dibromophenyl)acetamide is sourced from PubChem (CID 3536588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).