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

C29H28Cl2F2N2O9S3 — CID 71092563

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092563) has the molecular formula C29H28Cl2F2N2O9S3 and a molecular weight of 753.65 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092563
• Molecular Formula: C29H28Cl2F2N2O9S3
• Molecular Weight: 753.65 g/mol
• Exact Mass: 752.03
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: CS(=O)(=O)c1ccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C29H28Cl2F2N2O9S3/c1-46(38,39)19-5-7-20(8-6-19)47(40,41)35-10-11-45-27(35)28(36)43-25(13-21-22(30)14-34(37)15-23(21)31)18-4-9-24(44-29(32)33)26(12-18)42-16-17-2-3-17/h4-9,12,14-15,17,25,27,29H,2-3,10-11,13,16H2,1H3
• InChIKey: LNSVVJAEOAXFJM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 143.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.65
LogP ≤ 5	5.01
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-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092563) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)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-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

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

The InChIKey is LNSVVJAEOAXFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O9S3/c1-46(38,39)19-5-7-20(8-6-19)47(40,41)35-10-11-45-27(35)28(36)43-25(13-21-22(30)14-34(37)15-23(21)31)18-4-9-24(44-29(32)33)26(12-18)42-16-17-2-3-17/h4-9,12,14-15,17,25,27,29H,2-3,10-11,13,16H2,1H3.

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 753.65 g/mol, XLogP of 5.01, 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-(4-methylsulfonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).