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

C29H25Cl2F5N2O7S2 — CID 122444528

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 122444528) has the molecular formula C29H25Cl2F5N2O7S2 and a molecular weight of 743.56 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(trifluoromethoxy)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] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122444528
• Molecular Formula: C29H25Cl2F5N2O7S2
• Molecular Weight: 743.56 g/mol
• Exact Mass: 742.04
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C29H25Cl2F5N2O7S2/c30-21-13-37-14-22(31)20(21)12-24(17-6-7-23(44-28(32)33)25(10-17)42-15-16-4-5-16)43-27(39)26-38(8-9-46-26)47(40,41)19-3-1-2-18(11-19)45-29(34,35)36/h1-3,6-7,10-11,13-14,16,24,26,28H,4-5,8-9,12,15H2/t24-,26-/m0/s1
• InChIKey: CBTYWTGLUHJXFI-AHWVRZQESA-N
• XLogP: 7.27
• TPSA: 104.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.56
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(trifluoromethoxy)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] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 122444528) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(trifluoromethoxy)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] (2S)-3-[3-(trifluoromethoxy)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] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1.

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

The InChIKey is CBTYWTGLUHJXFI-AHWVRZQESA-N. The full InChI is InChI=1S/C29H25Cl2F5N2O7S2/c30-21-13-37-14-22(31)20(21)12-24(17-6-7-23(44-28(32)33)25(10-17)42-15-16-4-5-16)43-27(39)26-38(8-9-46-26)47(40,41)19-3-1-2-18(11-19)45-29(34,35)36/h1-3,6-7,10-11,13-14,16,24,26,28H,4-5,8-9,12,15H2/t24-,26-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 743.56 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 9 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] (2S)-3-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122444528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).