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

C28H27Cl2F2N3O7S2 — CID 86675428

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(4-aminophenyl)sulfonyl-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-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 86675428) has the molecular formula C28H27Cl2F2N3O7S2 and a molecular weight of 690.57 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-(4-aminophenyl)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] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 86675428
• Molecular Formula: C28H27Cl2F2N3O7S2
• Molecular Weight: 690.57 g/mol
• Exact Mass: 689.06
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: Nc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C28H27Cl2F2N3O7S2/c29-21-13-34(37)14-22(30)20(21)12-24(17-3-8-23(42-28(31)32)25(11-17)40-15-16-1-2-16)41-27(36)26-35(9-10-43-26)44(38,39)19-6-4-18(33)5-7-19/h3-8,11,13-14,16,24,26,28H,1-2,9-10,12,15,33H2/t24-,26-/m0/s1
• InChIKey: ZUDBENSYOYSHEH-AHWVRZQESA-N
• XLogP: 5.19
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(4-aminophenyl)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] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 86675428) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(4-aminophenyl)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] (2S)-3-(4-aminophenyl)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] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is Nc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

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-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is ZUDBENSYOYSHEH-AHWVRZQESA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O7S2/c29-21-13-34(37)14-22(30)20(21)12-24(17-3-8-23(42-28(31)32)25(11-17)40-15-16-1-2-16)41-27(36)26-35(9-10-43-26)44(38,39)19-6-4-18(33)5-7-19/h3-8,11,13-14,16,24,26,28H,1-2,9-10,12,15,33H2/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-(4-aminophenyl)sulfonyl-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-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 690.57 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 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-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(4-aminophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 86675428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).