3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate

C24H26Cl2F2N2O7S — CID 71092554

About 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate

3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate (PubChem CID 71092554) has the molecular formula C24H26Cl2F2N2O7S and a molecular weight of 595.45 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate
• PubChem CID: 71092554
• Molecular Formula: C24H26Cl2F2N2O7S
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.08
• IUPAC Name: 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate
• SMILES: COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)[C@@H]2SCCN2C(=O)OC(C)(C)C)ccc1OC(F)F
• InChI: InChI=1S/C24H26Cl2F2N2O7S/c1-24(2,3)37-23(32)30-7-8-38-20(30)21(31)35-18(10-14-15(25)11-29(33)12-16(14)26)13-5-6-17(36-22(27)28)19(9-13)34-4/h5-6,9,11-12,18,20,22H,7-8,10H2,1-4H3/t18-,20-/m0/s1
• InChIKey: ZHAIUOURNNOUCX-ICSRJNTNSA-N
• XLogP: 5.37
• TPSA: 101.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	5.37
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 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate (CID 71092554) is 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate is COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)[C@@H]2SCCN2C(=O)OC(C)(C)C)ccc1OC(F)F.

What is the InChIKey of 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate?

The InChIKey is ZHAIUOURNNOUCX-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H26Cl2F2N2O7S/c1-24(2,3)37-23(32)30-7-8-38-20(30)21(31)35-18(10-14-15(25)11-29(33)12-16(14)26)13-5-6-17(36-22(27)28)19(9-13)34-4/h5-6,9,11-12,18,20,22H,7-8,10H2,1-4H3/t18-,20-/m0/s1.

What are the key properties of 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate?

3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate has a molecular weight of 595.45 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 2-O-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl] (2S)-1,3-thiazolidine-2,3-dicarboxylate is sourced from PubChem (CID 71092554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).