2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol

C21H22BrN3O2S2 — CID 135666214

About 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol

2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol (PubChem CID 135666214) has the molecular formula C21H22BrN3O2S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
• PubChem CID: 135666214
• Molecular Formula: C21H22BrN3O2S2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 491.03
• IUPAC Name: 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(C=Nn2c(-c3cccs3)cs/c2=N\C2CCCCC2)cc(Br)c1O
• InChI: InChI=1S/C21H22BrN3O2S2/c1-27-18-11-14(10-16(22)20(18)26)12-23-25-17(19-8-5-9-28-19)13-29-21(25)24-15-6-3-2-4-7-15/h5,8-13,15,26H,2-4,6-7H2,1H3/b23-12?,24-21-
• InChIKey: INHUQHLMLOHDFI-XPNISKNYSA-N
• XLogP: 5.87
• TPSA: 59.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol (CID 135666214) is 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol.

What is the SMILES notation for 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?

The canonical SMILES for 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol is COc1cc(C=Nn2c(-c3cccs3)cs/c2=N\C2CCCCC2)cc(Br)c1O.

What is the InChIKey of 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?

The InChIKey is INHUQHLMLOHDFI-XPNISKNYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S2/c1-27-18-11-14(10-16(22)20(18)26)12-23-25-17(19-8-5-9-28-19)13-29-21(25)24-15-6-3-2-4-7-15/h5,8-13,15,26H,2-4,6-7H2,1H3/b23-12?,24-21-.

What are the key properties of 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol?

2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 492.46 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).