[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate

C25H26Cl2F2N2O5S — CID 89285416

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate (PubChem CID 89285416) has the molecular formula C25H26Cl2F2N2O5S and a molecular weight of 575.46 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate
• PubChem CID: 89285416
• Molecular Formula: C25H26Cl2F2N2O5S
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.09
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate
• SMILES: C=C(OC)N1CCSC1C(=O)O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C25H26Cl2F2N2O5S/c1-14(33-2)31-7-8-37-23(31)24(32)35-21(10-17-18(26)11-30-12-19(17)27)16-5-6-20(36-25(28)29)22(9-16)34-13-15-3-4-15/h5-6,9,11-12,15,21,23,25H,1,3-4,7-8,10,13H2,2H3/t21-,23?/m0/s1
• InChIKey: KWZYBRMXRJEMJR-BBQAJUCSSA-N
• XLogP: 6.10
• TPSA: 70.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate (CID 89285416) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate is C=C(OC)N1CCSC1C(=O)O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate?

The InChIKey is KWZYBRMXRJEMJR-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H26Cl2F2N2O5S/c1-14(33-2)31-7-8-37-23(31)24(32)35-21(10-17-18(26)11-30-12-19(17)27)16-5-6-20(36-25(28)29)22(9-16)34-13-15-3-4-15/h5-6,9,11-12,15,21,23,25H,1,3-4,7-8,10,13H2,2H3/t21-,23?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate has a molecular weight of 575.46 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 89285416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).