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

C33H34Cl2F2N2O8S2 — CID 160863308

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-(4-oxopentyl)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] (2S)-3-[4-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 160863308) has the molecular formula C33H34Cl2F2N2O8S2 and a molecular weight of 759.68 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-(4-oxopentyl)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] (2S)-3-[4-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 160863308
• Molecular Formula: C33H34Cl2F2N2O8S2
• Molecular Weight: 759.68 g/mol
• Exact Mass: 758.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: CC(=O)CCCc1ccc(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/C33H34Cl2F2N2O8S2/c1-20(40)3-2-4-21-7-10-24(11-8-21)49(43,44)39-13-14-48-31(39)32(41)46-29(16-25-26(34)17-38(42)18-27(25)35)23-9-12-28(47-33(36)37)30(15-23)45-19-22-5-6-22/h7-12,15,17-18,22,29,31,33H,2-6,13-14,16,19H2,1H3/t29-,31-/m0/s1
• InChIKey: SKTVJTJTDYQVGQ-SMCANUKXSA-N
• XLogP: 6.52
• TPSA: 126.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-(4-oxopentyl)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] (2S)-3-[4-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 160863308) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-(4-oxopentyl)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] (2S)-3-[4-(4-oxopentyl)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] (2S)-3-[4-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is CC(=O)CCCc1ccc(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-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is SKTVJTJTDYQVGQ-SMCANUKXSA-N. The full InChI is InChI=1S/C33H34Cl2F2N2O8S2/c1-20(40)3-2-4-21-7-10-24(11-8-21)49(43,44)39-13-14-48-31(39)32(41)46-29(16-25-26(34)17-38(42)18-27(25)35)23-9-12-28(47-33(36)37)30(15-23)45-19-22-5-6-22/h7-12,15,17-18,22,29,31,33H,2-6,13-14,16,19H2,1H3/t29-,31-/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-(4-oxopentyl)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] (2S)-3-[4-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 759.68 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 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-(4-oxopentyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 160863308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).