4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol

C23H21N3OS — CID 135813568

About 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol

4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol (PubChem CID 135813568) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol.

Molecular Properties

• Compound Name: 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
• PubChem CID: 135813568
• Molecular Formula: C23H21N3OS
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.14
• IUPAC Name: 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol
• SMILES: CCC(=Nn1c(-c2cccc3ccccc23)cs/c1=N\C)c1ccc(O)cc1
• InChI: InChI=1S/C23H21N3OS/c1-3-21(17-11-13-18(27)14-12-17)25-26-22(15-28-23(26)24-2)20-10-6-8-16-7-4-5-9-19(16)20/h4-15,27H,3H2,1-2H3/b24-23-,25-21?
• InChIKey: GUSOIUMDQUNZDP-VTIYJDCQSA-N
• XLogP: 5.27
• TPSA: 49.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol?

The IUPAC name of 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol (CID 135813568) is 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol.

What is the SMILES notation for 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol?

The canonical SMILES for 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol is CCC(=Nn1c(-c2cccc3ccccc23)cs/c1=N\C)c1ccc(O)cc1.

What is the InChIKey of 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol?

The InChIKey is GUSOIUMDQUNZDP-VTIYJDCQSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-3-21(17-11-13-18(27)14-12-17)25-26-22(15-28-23(26)24-2)20-10-6-8-16-7-4-5-9-19(16)20/h4-15,27H,3H2,1-2H3/b24-23-,25-21?.

What are the key properties of 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol?

4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol has a molecular weight of 387.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-ethyl-N-(2-methylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)carbonimidoyl]phenol is sourced from PubChem (CID 135813568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).