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

C32H34Cl2F2N3O7S2+ — CID 140603611

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 140603611) has the molecular formula C32H34Cl2F2N3O7S2+ and a molecular weight of 745.67 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 140603611
• Molecular Formula: C32H34Cl2F2N3O7S2+
• Molecular Weight: 745.67 g/mol
• Exact Mass: 744.12
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate
• SMILES: CN(C)C(=O)c1cccc(CS(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C32H33Cl2F2N3O7S2/c1-38(2)29(40)22-5-3-4-20(12-22)18-48(42,43)39-10-11-47-30(39)31(41)45-27(14-23-24(33)15-37-16-25(23)34)21-8-9-26(46-32(35)36)28(13-21)44-17-19-6-7-19/h3-5,8-9,12-13,15-16,19,27,30,32H,6-7,10-11,14,17-18H2,1-2H3/p+1/t27-,30-/m0/s1
• InChIKey: PZNQPYYOBLKIHC-FIBWVYCGSA-O
• XLogP: 5.63
• TPSA: 116.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate (CID 140603611) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate is CN(C)C(=O)c1cccc(CS(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

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

The InChIKey is PZNQPYYOBLKIHC-FIBWVYCGSA-O. The full InChI is InChI=1S/C32H33Cl2F2N3O7S2/c1-38(2)29(40)22-5-3-4-20(12-22)18-48(42,43)39-10-11-47-30(39)31(41)45-27(14-23-24(33)15-37-16-25(23)34)21-8-9-26(46-32(35)36)28(13-21)44-17-19-6-7-19/h3-5,8-9,12-13,15-16,19,27,30,32H,6-7,10-11,14,17-18H2,1-2H3/p+1/t27-,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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 745.67 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 8 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] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methylsulfonyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 140603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).