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

C29H29Cl2F2N3O9S3 — CID 71092708

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092708) has the molecular formula C29H29Cl2F2N3O9S3 and a molecular weight of 768.67 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092708
• Molecular Formula: C29H29Cl2F2N3O9S3
• Molecular Weight: 768.67 g/mol
• Exact Mass: 767.04
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCSC2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C29H29Cl2F2N3O9S3/c1-34-47(39,40)19-3-2-4-20(12-19)48(41,42)36-9-10-46-27(36)28(37)44-25(13-21-22(30)14-35(38)15-23(21)31)18-7-8-24(45-29(32)33)26(11-18)43-16-17-5-6-17/h2-4,7-8,11-12,14-15,17,25,27,29,34H,5-6,9-10,13,16H2,1H3/t25-,27?/m0/s1
• InChIKey: HILZDCCMJOGZNA-PVCWFJFTSA-N
• XLogP: 4.52
• TPSA: 155.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092708) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCSC2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

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

The InChIKey is HILZDCCMJOGZNA-PVCWFJFTSA-N. The full InChI is InChI=1S/C29H29Cl2F2N3O9S3/c1-34-47(39,40)19-3-2-4-20(12-19)48(41,42)36-9-10-46-27(36)28(37)44-25(13-21-22(30)14-35(38)15-23(21)31)18-7-8-24(45-29(32)33)26(11-18)43-16-17-5-6-17/h2-4,7-8,11-12,14-15,17,25,27,29,34H,5-6,9-10,13,16H2,1H3/t25-,27?/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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 768.67 g/mol, XLogP of 4.52, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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] 3-[3-(methylsulfamoyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).