[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate

C28H26Cl2F2N2O7S2 — CID 71092486

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate (PubChem CID 71092486) has the molecular formula C28H26Cl2F2N2O7S2 and a molecular weight of 675.56 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092486
• Molecular Formula: C28H26Cl2F2N2O7S2
• Molecular Weight: 675.56 g/mol
• Exact Mass: 674.05
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H26Cl2F2N2O7S2/c29-21-14-33(36)15-22(30)20(21)13-24(18-8-9-23(41-28(31)32)25(12-18)39-16-17-6-7-17)40-27(35)26-34(10-11-42-26)43(37,38)19-4-2-1-3-5-19/h1-5,8-9,12,14-15,17,24,26,28H,6-7,10-11,13,16H2/t24-,26-/m0/s1
• InChIKey: CQIOWOZNRBMYTQ-AHWVRZQESA-N
• XLogP: 5.61
• TPSA: 109.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate (CID 71092486) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1S(=O)(=O)c1ccccc1.

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

The InChIKey is CQIOWOZNRBMYTQ-AHWVRZQESA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O7S2/c29-21-14-33(36)15-22(30)20(21)13-24(18-8-9-23(41-28(31)32)25(12-18)39-16-17-6-7-17)40-27(35)26-34(10-11-42-26)43(37,38)19-4-2-1-3-5-19/h1-5,8-9,12,14-15,17,24,26,28H,6-7,10-11,13,16H2/t24-,26-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate has a molecular weight of 675.56 g/mol, XLogP of 5.61, 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-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(benzenesulfonyl)-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).