4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C19H17Cl2N3O2S — CID 135693029

About 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135693029) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
• PubChem CID: 135693029
• Molecular Formula: C19H17Cl2N3O2S
• Molecular Weight: 422.34 g/mol
• Exact Mass: 421.04
• IUPAC Name: 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
• SMILES: CC(C)/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccc(O)cc1O
• InChI: InChI=1S/C19H17Cl2N3O2S/c1-11(2)23-19-24(22-9-12-3-5-14(25)8-18(12)26)17(10-27-19)15-6-4-13(20)7-16(15)21/h3-11,25-26H,1-2H3/b22-9?,23-19-
• InChIKey: ROAUETYWGJLKRB-IQIPOLMASA-N
• XLogP: 5.13
• TPSA: 70.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135693029) is 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is CC(C)/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccc(O)cc1O.

What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

The InChIKey is ROAUETYWGJLKRB-IQIPOLMASA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-11(2)23-19-24(22-9-12-3-5-14(25)8-18(12)26)17(10-27-19)15-6-4-13(20)7-16(15)21/h3-11,25-26H,1-2H3/b22-9?,23-19-.

What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 422.34 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135693029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).