10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid

C29H36N2O5S — CID 91184546

About 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid

10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid (PubChem CID 91184546) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid
• PubChem CID: 91184546
• Molecular Formula: C29H36N2O5S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.23
• IUPAC Name: 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid
• SMILES: CC(CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(Cc3sc(=O)[nH]c3O)cc2)c1)C(=O)O
• InChI: InChI=1S/C29H36N2O5S/c1-20(28(34)35)9-6-4-3-5-7-12-26(32)31(2)19-22-10-8-11-24(17-22)23-15-13-21(14-16-23)18-25-27(33)30-29(36)37-25/h8,10-11,13-17,20,33H,3-7,9,12,18-19H2,1-2H3,(H,30,36)(H,34,35)
• InChIKey: JOCKAUMBVKQPAG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 110.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid?

The IUPAC name of 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid (CID 91184546) is 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid.

What is the SMILES notation for 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid?

The canonical SMILES for 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid is CC(CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(Cc3sc(=O)[nH]c3O)cc2)c1)C(=O)O.

What is the InChIKey of 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid?

The InChIKey is JOCKAUMBVKQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-20(28(34)35)9-6-4-3-5-7-12-26(32)31(2)19-22-10-8-11-24(17-22)23-15-13-21(14-16-23)18-25-27(33)30-29(36)37-25/h8,10-11,13-17,20,33H,3-7,9,12,18-19H2,1-2H3,(H,30,36)(H,34,35).

What are the key properties of 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid?

10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid has a molecular weight of 524.68 g/mol, XLogP of 5.81, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid is sourced from PubChem (CID 91184546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).