2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

C33H29N3O3S — CID 4602472

About 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (PubChem CID 4602472) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4602472
• Molecular Formula: C33H29N3O3S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1cccc(-c2cs/c(=N/c3cccc4ccccc34)n2CCCCCCO)c1
• InChI: InChI=1S/C33H29N3O3S/c37-20-8-2-1-7-19-35-30(22-40-33(35)34-29-18-10-12-23-11-3-4-15-26(23)29)24-13-9-14-25(21-24)36-31(38)27-16-5-6-17-28(27)32(36)39/h3-6,9-18,21-22,37H,1-2,7-8,19-20H2/b34-33+
• InChIKey: BVFJLENJXXCSEE-JEIPZWNWSA-N
• XLogP: 6.96
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (CID 4602472) is 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2cs/c(=N/c3cccc4ccccc34)n2CCCCCCO)c1.

What is the InChIKey of 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

The InChIKey is BVFJLENJXXCSEE-JEIPZWNWSA-N. The full InChI is InChI=1S/C33H29N3O3S/c37-20-8-2-1-7-19-35-30(22-40-33(35)34-29-18-10-12-23-11-3-4-15-26(23)29)24-13-9-14-25(21-24)36-31(38)27-16-5-6-17-28(27)32(36)39/h3-6,9-18,21-22,37H,1-2,7-8,19-20H2/b34-33+.

What are the key properties of 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?

2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione has a molecular weight of 547.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(6-hydroxyhexyl)-2-naphthalen-1-ylimino-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4602472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).