[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate

C32H34Cl2F2N3O8S2+ — CID 140603622

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 140603622) has the molecular formula C32H34Cl2F2N3O8S2+ and a molecular weight of 761.67 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 140603622
• Molecular Formula: C32H34Cl2F2N3O8S2+
• Molecular Weight: 761.67 g/mol
• Exact Mass: 760.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate
• SMILES: COc1ccc(C(=O)N2CCSC2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C32H33Cl2F2N3O8S2/c1-38(2)49(42,43)28-13-20(7-9-25(28)44-3)29(40)39-10-11-48-30(39)31(41)46-26(14-21-22(33)15-37-16-23(21)34)19-6-8-24(47-32(35)36)27(12-19)45-17-18-4-5-18/h6-9,12-13,15-16,18,26,30,32H,4-5,10-11,14,17H2,1-3H3/p+1/t26-,30?/m0/s1
• InChIKey: SLLBWYMPHJRUJG-PKMDPOOCSA-O
• XLogP: 5.50
• TPSA: 125.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate (CID 140603622) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate is COc1ccc(C(=O)N2CCSC2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1S(=O)(=O)N(C)C.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is SLLBWYMPHJRUJG-PKMDPOOCSA-O. The full InChI is InChI=1S/C32H33Cl2F2N3O8S2/c1-38(2)49(42,43)28-13-20(7-9-25(28)44-3)29(40)39-10-11-48-30(39)31(41)46-26(14-21-22(33)15-37-16-23(21)34)19-6-8-24(47-32(35)36)27(12-19)45-17-18-4-5-18/h6-9,12-13,15-16,18,26,30,32H,4-5,10-11,14,17H2,1-3H3/p+1/t26-,30?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 761.67 g/mol, XLogP of 5.50, 14 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-dichloropyridin-1-ium-4-yl)ethyl] 3-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 140603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).