2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid

C28H20N4O5S — CID 3569037

About 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid

2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid (PubChem CID 3569037) has the molecular formula C28H20N4O5S and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid
• PubChem CID: 3569037
• Molecular Formula: C28H20N4O5S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.12
• IUPAC Name: 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1nnc(C=Cc2c(O)ccc3ccccc23)c(=O)n1N=Cc1c(O)ccc2ccccc12
• InChI: InChI=1S/C28H20N4O5S/c33-24-13-9-17-5-1-3-7-19(17)21(24)11-12-23-27(37)32(28(31-30-23)38-16-26(35)36)29-15-22-20-8-4-2-6-18(20)10-14-25(22)34/h1-15,33-34H,16H2,(H,35,36)
• InChIKey: VLHQFJCEUDLJSL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid (CID 3569037) is 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C=Cc2c(O)ccc3ccccc23)c(=O)n1N=Cc1c(O)ccc2ccccc12.

What is the InChIKey of 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid?

The InChIKey is VLHQFJCEUDLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O5S/c33-24-13-9-17-5-1-3-7-19(17)21(24)11-12-23-27(37)32(28(31-30-23)38-16-26(35)36)29-15-22-20-8-4-2-6-18(20)10-14-25(22)34/h1-15,33-34H,16H2,(H,35,36).

What are the key properties of 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid?

2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid has a molecular weight of 524.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(2-hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3569037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).