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

C30H28Cl2F2N2O9S2 — CID 71092646

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092646) has the molecular formula C30H28Cl2F2N2O9S2 and a molecular weight of 733.60 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-methoxycarbonylphenyl)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-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092646
• Molecular Formula: C30H28Cl2F2N2O9S2
• Molecular Weight: 733.60 g/mol
• Exact Mass: 732.06
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCSC1C(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C30H28Cl2F2N2O9S2/c1-42-28(37)19-4-2-3-5-26(19)47(40,41)36-10-11-46-27(36)29(38)44-24(13-20-21(31)14-35(39)15-22(20)32)18-8-9-23(45-30(33)34)25(12-18)43-16-17-6-7-17/h2-5,8-9,12,14-15,17,24,27,30H,6-7,10-11,13,16H2,1H3
• InChIKey: HVCCNEDMAOEOTP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 135.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
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-(2-methoxycarbonylphenyl)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-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092646) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-methoxycarbonylphenyl)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-(2-methoxycarbonylphenyl)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-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCSC1C(=O)OC(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

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

The InChIKey is HVCCNEDMAOEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F2N2O9S2/c1-42-28(37)19-4-2-3-5-26(19)47(40,41)36-10-11-46-27(36)29(38)44-24(13-20-21(31)14-35(39)15-22(20)32)18-8-9-23(45-30(33)34)25(12-18)43-16-17-6-7-17/h2-5,8-9,12,14-15,17,24,27,30H,6-7,10-11,13,16H2,1H3.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 733.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 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-(2-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).