6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid

C25H37N3O4S2 — CID 167702268

About 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid

6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid (PubChem CID 167702268) has the molecular formula C25H37N3O4S2 and a molecular weight of 507.72 g/mol. Its IUPAC name is 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid
• PubChem CID: 167702268
• Molecular Formula: C25H37N3O4S2
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.22
• IUPAC Name: 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid
• SMILES: CCCCCCCCCCC(=O)c1csc(-c2csc(CCNC(=O)CCCCC(=O)O)n2)n1
• InChI: InChI=1S/C25H37N3O4S2/c1-2-3-4-5-6-7-8-9-12-21(29)19-17-34-25(28-19)20-18-33-23(27-20)15-16-26-22(30)13-10-11-14-24(31)32/h17-18H,2-16H2,1H3,(H,26,30)(H,31,32)
• InChIKey: UHFJSZALEORGJP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid?

The IUPAC name of 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid (CID 167702268) is 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid.

What is the SMILES notation for 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid?

The canonical SMILES for 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid is CCCCCCCCCCC(=O)c1csc(-c2csc(CCNC(=O)CCCCC(=O)O)n2)n1.

What is the InChIKey of 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid?

The InChIKey is UHFJSZALEORGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S2/c1-2-3-4-5-6-7-8-9-12-21(29)19-17-34-25(28-19)20-18-33-23(27-20)15-16-26-22(30)13-10-11-14-24(31)32/h17-18H,2-16H2,1H3,(H,26,30)(H,31,32).

What are the key properties of 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid?

6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid has a molecular weight of 507.72 g/mol, XLogP of 6.28, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-6-[2-[4-(4-undecanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]hexanoic acid is sourced from PubChem (CID 167702268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).