(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid

C26H28N2O4S — CID 10504337

IUPAC(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-18(26(29)30)28-32-25(20-10-6-3-7-11-20)21-12-14-22(15-13-21)31-16-24-27-23(17-33-24)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,17,20,25H,3,6-7,10-11,16H2,1H3,(H,29,30)/b28-18+
InChIKeyVFUYXLYPZOUDSL-MTDXEUNCSA-N
MW464.59 g/mol
LogP6.49
Rot. Bonds9

About (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid (PubChem CID 10504337) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
PubChem CID10504337
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-18(26(29)30)28-32-25(20-10-6-3-7-11-20)21-12-14-22(15-13-21)31-16-24-27-23(17-33-24)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,17,20,25H,3,6-7,10-11,16H2,1H3,(H,29,30)/b28-18+
InChIKeyVFUYXLYPZOUDSL-MTDXEUNCSA-N
XLogP6.49
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid (CID 10504337) is (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
The InChIKey is VFUYXLYPZOUDSL-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-18(26(29)30)28-32-25(20-10-6-3-7-11-20)21-12-14-22(15-13-21)31-16-24-27-23(17-33-24)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,17,20,25H,3,6-7,10-11,16H2,1H3,(H,29,30)/b28-18+.
What are the key properties of (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid has a molecular weight of 464.59 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10504337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).