(2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid

C25H25ClN2O4S — CID 10528894

About (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid

(2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid (PubChem CID 10528894) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid.

Molecular Properties

• Compound Name: (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid
• PubChem CID: 10528894
• Molecular Formula: C25H25ClN2O4S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.12
• IUPAC Name: (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid
• SMILES: O=C(O)/C=N/OC(c1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1)C1CCCCC1
• InChI: InChI=1S/C25H25ClN2O4S/c26-20-10-6-19(7-11-20)25-28-21(16-33-25)15-31-22-12-8-18(9-13-22)24(32-27-14-23(29)30)17-4-2-1-3-5-17/h6-14,16-17,24H,1-5,15H2,(H,29,30)/b27-14+
• InChIKey: JKMUDUIJMZQRDW-MZJWZYIUSA-N
• XLogP: 6.75
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?

The IUPAC name of (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid (CID 10528894) is (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid.

What is the SMILES notation for (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?

The canonical SMILES for (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1)C1CCCCC1.

What is the InChIKey of (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?

The InChIKey is JKMUDUIJMZQRDW-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c26-20-10-6-19(7-11-20)25-28-21(16-33-25)15-31-22-12-8-18(9-13-22)24(32-27-14-23(29)30)17-4-2-1-3-5-17/h6-14,16-17,24H,1-5,15H2,(H,29,30)/b27-14+.

What are the key properties of (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?

(2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid has a molecular weight of 485.01 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid is sourced from PubChem (CID 10528894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).