1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

C18H15BrClN3O2S2 — CID 110826055

About 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (PubChem CID 110826055) has the molecular formula C18H15BrClN3O2S2 and a molecular weight of 484.83 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
• PubChem CID: 110826055
• Molecular Formula: C18H15BrClN3O2S2
• Molecular Weight: 484.83 g/mol
• Exact Mass: 482.95
• IUPAC Name: 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
• SMILES: COc1ccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)cc1Br
• InChI: InChI=1S/C18H15BrClN3O2S2/c1-25-16-7-4-12(8-14(16)19)15(24)9-21-17-22-23-18(27-17)26-10-11-2-5-13(20)6-3-11/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: FWXPDSGLWGWQBR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.83
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone (CID 110826055) is 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone.

What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is COc1ccc(C(=O)CNc2nnc(SCc3ccc(Cl)cc3)s2)cc1Br.

What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

The InChIKey is FWXPDSGLWGWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O2S2/c1-25-16-7-4-12(8-14(16)19)15(24)9-21-17-22-23-18(27-17)26-10-11-2-5-13(20)6-3-11/h2-8H,9-10H2,1H3,(H,21,22).

What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone?

1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone has a molecular weight of 484.83 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 110826055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).