3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid

C27H32N2O4S — CID 143640604

About 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid

3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid (PubChem CID 143640604) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid
• PubChem CID: 143640604
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid
• SMILES: [H]/N=C(\CCO)C(CC(=O)O)c1ccc(OCc2sc(-c3ccc(CCCC)cc3)nc2C)cc1
• InChI: InChI=1S/C27H32N2O4S/c1-3-4-5-19-6-8-21(9-7-19)27-29-18(2)25(34-27)17-33-22-12-10-20(11-13-22)23(16-26(31)32)24(28)14-15-30/h6-13,23,28,30H,3-5,14-17H2,1-2H3,(H,31,32)/b28-24+
• InChIKey: FJCMKFYDAXGPKB-ZZIIXHQDSA-N
• XLogP: 6.00
• TPSA: 103.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
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 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid?

The IUPAC name of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid (CID 143640604) is 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid.

What is the SMILES notation for 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid?

The canonical SMILES for 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid is [H]/N=C(\CCO)C(CC(=O)O)c1ccc(OCc2sc(-c3ccc(CCCC)cc3)nc2C)cc1.

What is the InChIKey of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid?

The InChIKey is FJCMKFYDAXGPKB-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-3-4-5-19-6-8-21(9-7-19)27-29-18(2)25(34-27)17-33-22-12-10-20(11-13-22)23(16-26(31)32)24(28)14-15-30/h6-13,23,28,30H,3-5,14-17H2,1-2H3,(H,31,32)/b28-24+.

What are the key properties of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid?

3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid has a molecular weight of 480.63 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid is sourced from PubChem (CID 143640604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).