6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H17BrN6O2S — CID 135839023

About 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135839023) has the molecular formula C25H17BrN6O2S and a molecular weight of 545.42 g/mol. Its IUPAC name is 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135839023
• Molecular Formula: C25H17BrN6O2S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.03
• IUPAC Name: 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\c4cccnc4)n3N=Cc3c[nH]c4ccc(Br)cc34)cc2N1
• InChI: InChI=1S/C25H17BrN6O2S/c26-17-4-5-20-19(9-17)16(10-28-20)11-29-32-22(14-35-25(32)30-18-2-1-7-27-12-18)15-3-6-23-21(8-15)31-24(33)13-34-23/h1-12,14,28H,13H2,(H,31,33)/b29-11?,30-25-
• InChIKey: VLNJORAHFIZRMH-MIHCIGPXSA-N
• XLogP: 5.30
• TPSA: 96.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135839023) is 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4cccnc4)n3N=Cc3c[nH]c4ccc(Br)cc34)cc2N1.

What is the InChIKey of 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is VLNJORAHFIZRMH-MIHCIGPXSA-N. The full InChI is InChI=1S/C25H17BrN6O2S/c26-17-4-5-20-19(9-17)16(10-28-20)11-29-32-22(14-35-25(32)30-18-2-1-7-27-12-18)15-3-6-23-21(8-15)31-24(33)13-34-23/h1-12,14,28H,13H2,(H,31,33)/b29-11?,30-25-.

What are the key properties of 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 545.42 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135839023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).