[2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate

C25H26FN3O6S — CID 170688041

About [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate

[2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate (PubChem CID 170688041) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate.

Molecular Properties

• Compound Name: [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate
• PubChem CID: 170688041
• Molecular Formula: C25H26FN3O6S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate
• SMILES: COc1cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc(F)c1OC(=O)CC(O)CO
• InChI: InChI=1S/C25H26FN3O6S/c1-34-20-11-16(10-19(26)23(20)35-22(32)12-18(31)14-30)24(33)28-25-27-13-21(36-25)15-5-4-6-17(9-15)29-7-2-3-8-29/h4-6,9-11,13,18,30-31H,2-3,7-8,12,14H2,1H3,(H,27,28,33)
• InChIKey: VGJKASGOFXIIGK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate?

The IUPAC name of [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate (CID 170688041) is [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate.

What is the SMILES notation for [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate?

The canonical SMILES for [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate is COc1cc(C(=O)Nc2ncc(-c3cccc(N4CCCC4)c3)s2)cc(F)c1OC(=O)CC(O)CO.

What is the InChIKey of [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate?

The InChIKey is VGJKASGOFXIIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-34-20-11-16(10-19(26)23(20)35-22(32)12-18(31)14-30)24(33)28-25-27-13-21(36-25)15-5-4-6-17(9-15)29-7-2-3-8-29/h4-6,9-11,13,18,30-31H,2-3,7-8,12,14H2,1H3,(H,27,28,33).

What are the key properties of [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate?

[2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate has a molecular weight of 515.56 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-methoxy-4-[[5-(3-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 3,4-dihydroxybutanoate is sourced from PubChem (CID 170688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).