ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate

C23H24Cl2FN3O4S2 — CID 145039297

About ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate

ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate (PubChem CID 145039297) has the molecular formula C23H24Cl2FN3O4S2 and a molecular weight of 560.50 g/mol. Its IUPAC name is ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate
• PubChem CID: 145039297
• Molecular Formula: C23H24Cl2FN3O4S2
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.06
• IUPAC Name: ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate
• SMILES: CCOC(=O)CNCCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)N(C)c2nccs2)cc1Cl
• InChI: InChI=1S/C23H24Cl2FN3O4S2/c1-3-32-22(30)14-27-8-4-5-15-11-16(24)6-7-19(15)33-20-13-18(26)21(12-17(20)25)35(31)29(2)23-28-9-10-34-23/h6-7,9-13,27H,3-5,8,14H2,1-2H3
• InChIKey: GLHKZGBFKKVJCA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate?

The IUPAC name of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate (CID 145039297) is ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate.

What is the SMILES notation for ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate?

The canonical SMILES for ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate is CCOC(=O)CNCCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)N(C)c2nccs2)cc1Cl.

What is the InChIKey of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate?

The InChIKey is GLHKZGBFKKVJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O4S2/c1-3-32-22(30)14-27-8-4-5-15-11-16(24)6-7-19(15)33-20-13-18(26)21(12-17(20)25)35(31)29(2)23-28-9-10-34-23/h6-7,9-13,27H,3-5,8,14H2,1-2H3.

What are the key properties of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate?

ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate has a molecular weight of 560.50 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate is sourced from PubChem (CID 145039297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).