3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one

C13H12BrN3O2S — CID 106923325

About 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one

3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one (PubChem CID 106923325) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
• PubChem CID: 106923325
• Molecular Formula: C13H12BrN3O2S
• Molecular Weight: 354.23 g/mol
• Exact Mass: 352.98
• IUPAC Name: 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
• SMILES: Cc1nc(Sc2cc3c(cc2Br)C(N)C(=O)N3)oc1C
• InChI: InChI=1S/C13H12BrN3O2S/c1-5-6(2)19-13(16-5)20-10-4-9-7(3-8(10)14)11(15)12(18)17-9/h3-4,11H,15H2,1-2H3,(H,17,18)
• InChIKey: QDSOCBTZLUYNNF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.23
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?

The IUPAC name of 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one (CID 106923325) is 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one is Cc1nc(Sc2cc3c(cc2Br)C(N)C(=O)N3)oc1C.

What is the InChIKey of 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?

The InChIKey is QDSOCBTZLUYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-5-6(2)19-13(16-5)20-10-4-9-7(3-8(10)14)11(15)12(18)17-9/h3-4,11H,15H2,1-2H3,(H,17,18).

What are the key properties of 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?

3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 354.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 106923325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).