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

C28H27Cl2F2N3O9S3 — CID 71092444

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092444) has the molecular formula C28H27Cl2F2N3O9S3 and a molecular weight of 754.64 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092444
• Molecular Formula: C28H27Cl2F2N3O9S3
• Molecular Weight: 754.64 g/mol
• Exact Mass: 753.03
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: NS(=O)(=O)c1cccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C28H27Cl2F2N3O9S3/c29-21-13-34(37)14-22(30)20(21)12-24(17-6-7-23(44-28(31)32)25(10-17)42-15-16-4-5-16)43-27(36)26-35(8-9-45-26)47(40,41)19-3-1-2-18(11-19)46(33,38)39/h1-3,6-7,10-11,13-14,16,24,26,28H,4-5,8-9,12,15H2,(H2,33,38,39)
• InChIKey: ZERXSOCWMFZOCF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 169.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.64
LogP ≤ 5	4.26
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 [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092444) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

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

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is NS(=O)(=O)c1cccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

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

The InChIKey is ZERXSOCWMFZOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O9S3/c29-21-13-34(37)14-22(30)20(21)12-24(17-6-7-23(44-28(31)32)25(10-17)42-15-16-4-5-16)43-27(36)26-35(8-9-45-26)47(40,41)19-3-1-2-18(11-19)46(33,38)39/h1-3,6-7,10-11,13-14,16,24,26,28H,4-5,8-9,12,15H2,(H2,33,38,39).

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 754.64 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).