1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone

C21H19ClN2O3S — CID 158427346

About 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone

1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (PubChem CID 158427346) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
• PubChem CID: 158427346
• Molecular Formula: C21H19ClN2O3S
• Molecular Weight: 414.91 g/mol
• Exact Mass: 414.08
• IUPAC Name: 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone
• SMILES: COc1ccc(/C=N/CC(=O)c2sc(-c3cccc(Cl)c3C)nc2C)cc1O
• InChI: InChI=1S/C21H19ClN2O3S/c1-12-15(5-4-6-16(12)22)21-24-13(2)20(28-21)18(26)11-23-10-14-7-8-19(27-3)17(25)9-14/h4-10,25H,11H2,1-3H3/b23-10+
• InChIKey: HBFJTOJYTSLVBG-AUEPDCJTSA-N
• XLogP: 5.10
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?

The IUPAC name of 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone (CID 158427346) is 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone.

What is the SMILES notation for 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?

The canonical SMILES for 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is COc1ccc(/C=N/CC(=O)c2sc(-c3cccc(Cl)c3C)nc2C)cc1O.

What is the InChIKey of 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?

The InChIKey is HBFJTOJYTSLVBG-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-12-15(5-4-6-16(12)22)21-24-13(2)20(28-21)18(26)11-23-10-14-7-8-19(27-3)17(25)9-14/h4-10,25H,11H2,1-3H3/b23-10+.

What are the key properties of 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone?

1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone has a molecular weight of 414.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]ethanone is sourced from PubChem (CID 158427346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).