ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C19H18Cl2N2O4S — CID 54253432

About ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 54253432) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• PubChem CID: 54253432
• Molecular Formula: C19H18Cl2N2O4S
• Molecular Weight: 441.34 g/mol
• Exact Mass: 440.04
• IUPAC Name: ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1CSC(C(C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)=N1
• InChI: InChI=1S/C19H18Cl2N2O4S/c1-3-25-19(24)16-10-28-18(23-16)11(2)26-13-4-6-14(7-5-13)27-17-15(21)8-12(20)9-22-17/h4-9,11,16H,3,10H2,1-2H3/t11?,16-/m0/s1
• InChIKey: QYJAXQTYKFMYHR-NBFOKTCDSA-N
• XLogP: 5.03
• TPSA: 70.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 54253432) is ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@H]1CSC(C(C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)=N1.

What is the InChIKey of ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

The InChIKey is QYJAXQTYKFMYHR-NBFOKTCDSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-3-25-19(24)16-10-28-18(23-16)11(2)26-13-4-6-14(7-5-13)27-17-15(21)8-12(20)9-22-17/h4-9,11,16H,3,10H2,1-2H3/t11?,16-/m0/s1.

What are the key properties of ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?

ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 441.34 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-2-[1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 54253432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).