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

C28H25Cl3F2N2O7S2 — CID 71092577

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-chlorophenyl)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-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092577) has the molecular formula C28H25Cl3F2N2O7S2 and a molecular weight of 710.00 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-(2-chlorophenyl)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-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092577
• Molecular Formula: C28H25Cl3F2N2O7S2
• Molecular Weight: 710.00 g/mol
• Exact Mass: 708.01
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H25Cl3F2N2O7S2/c29-19-3-1-2-4-25(19)44(38,39)35-9-10-43-26(35)27(36)41-23(12-18-20(30)13-34(37)14-21(18)31)17-7-8-22(42-28(32)33)24(11-17)40-15-16-5-6-16/h1-4,7-8,11,13-14,16,23,26,28H,5-6,9-10,12,15H2/t23-,26?/m0/s1
• InChIKey: DXAGNQAQRSUEAT-ZZHFZYNASA-N
• XLogP: 6.26
• TPSA: 109.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.00
LogP ≤ 5	6.26
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] 3-(2-chlorophenyl)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-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092577) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccccc1Cl.

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

The InChIKey is DXAGNQAQRSUEAT-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H25Cl3F2N2O7S2/c29-19-3-1-2-4-25(19)44(38,39)35-9-10-43-26(35)27(36)41-23(12-18-20(30)13-34(37)14-21(18)31)17-7-8-22(42-28(32)33)24(11-17)40-15-16-5-6-16/h1-4,7-8,11,13-14,16,23,26,28H,5-6,9-10,12,15H2/t23-,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] 3-(2-chlorophenyl)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-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 710.00 g/mol, XLogP of 6.26, 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] 3-(2-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).