ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate

C23H24Cl2FN3O3S2 — CID 135160447

About ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate

ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate (PubChem CID 135160447) has the molecular formula C23H24Cl2FN3O3S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate
• PubChem CID: 135160447
• Molecular Formula: C23H24Cl2FN3O3S2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.06
• IUPAC Name: ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate
• SMILES: CCOC(=O)CN(C)CCCc1cc(Cl)ccc1Oc1cc(F)c(SNc2nccs2)cc1Cl
• InChI: InChI=1S/C23H24Cl2FN3O3S2/c1-3-31-22(30)14-29(2)9-4-5-15-11-16(24)6-7-19(15)32-20-13-18(26)21(12-17(20)25)34-28-23-27-8-10-33-23/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,27,28)
• InChIKey: JGWJHIATUDVQEA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate?

The IUPAC name of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate (CID 135160447) is ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate.

What is the SMILES notation for ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate?

The canonical SMILES for ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate is CCOC(=O)CN(C)CCCc1cc(Cl)ccc1Oc1cc(F)c(SNc2nccs2)cc1Cl.

What is the InChIKey of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate?

The InChIKey is JGWJHIATUDVQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O3S2/c1-3-31-22(30)14-29(2)9-4-5-15-11-16(24)6-7-19(15)32-20-13-18(26)21(12-17(20)25)34-28-23-27-8-10-33-23/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,27,28).

What are the key properties of ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate?

ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate has a molecular weight of 544.50 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate is sourced from PubChem (CID 135160447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).