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

C35H40Cl2F2N4O9S3 — CID 122444424

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 122444424) has the molecular formula C35H40Cl2F2N4O9S3 and a molecular weight of 865.83 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122444424
• Molecular Formula: C35H40Cl2F2N4O9S3
• Molecular Weight: 865.83 g/mol
• Exact Mass: 864.13
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccc(NS(=O)(=O)CCCN2CCOCC2)cc1
• InChI: InChI=1S/C35H40Cl2F2N4O9S3/c36-28-20-40-21-29(37)27(28)19-31(24-4-9-30(52-35(38)39)32(18-24)50-22-23-2-3-23)51-34(44)33-43(13-16-53-33)55(47,48)26-7-5-25(6-8-26)41-54(45,46)17-1-10-42-11-14-49-15-12-42/h4-9,18,20-21,23,31,33,35,41H,1-3,10-17,19,22H2/t31-,33?/m0/s1
• InChIKey: QJYTVMQIIRVDIP-MOJIJOCKSA-N
• XLogP: 5.83
• TPSA: 153.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.83
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 122444424) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-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-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccc(NS(=O)(=O)CCCN2CCOCC2)cc1.

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

The InChIKey is QJYTVMQIIRVDIP-MOJIJOCKSA-N. The full InChI is InChI=1S/C35H40Cl2F2N4O9S3/c36-28-20-40-21-29(37)27(28)19-31(24-4-9-30(52-35(38)39)32(18-24)50-22-23-2-3-23)51-34(44)33-43(13-16-53-33)55(47,48)26-7-5-25(6-8-26)41-54(45,46)17-1-10-42-11-14-49-15-12-42/h4-9,18,20-21,23,31,33,35,41H,1-3,10-17,19,22H2/t31-,33?/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 865.83 g/mol, XLogP of 5.83, 18 rotatable bonds, 1 hydrogen bond donors, and 12 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-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122444424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).