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

C28H29Cl2F2N3O9S3 — CID 158735334

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide (PubChem CID 158735334) has the molecular formula C28H29Cl2F2N3O9S3 and a molecular weight of 756.65 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-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
• PubChem CID: 158735334
• Molecular Formula: C28H29Cl2F2N3O9S3
• Molecular Weight: 756.65 g/mol
• Exact Mass: 755.04
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
• SMILES: NS(=O)(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.[OH-]
• InChI: InChI=1S/C28H27Cl2F2N3O8S3.H2O/c29-21-13-34-14-22(30)20(21)12-24(17-6-7-23(43-28(31)32)25(10-17)41-15-16-4-5-16)42-27(36)26-35(8-9-44-26)46(39,40)19-3-1-2-18(11-19)45(33,37)38;/h1-3,6-7,10-11,13-14,16,24,26,28H,4-5,8-9,12,15H2,(H2,33,37,38);1H2/t24-,26-;/m0./s1
• InChIKey: IJPMAMOBJDMNCO-YLQNXEDKSA-N
• XLogP: 4.26
• TPSA: 186.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide (CID 158735334) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide.

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-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide is NS(=O)(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.[OH-].

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

The InChIKey is IJPMAMOBJDMNCO-YLQNXEDKSA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O8S3.H2O/c29-21-13-34-14-22(30)20(21)12-24(17-6-7-23(43-28(31)32)25(10-17)41-15-16-4-5-16)42-27(36)26-35(8-9-44-26)46(39,40)19-3-1-2-18(11-19)45(33,37)38;/h1-3,6-7,10-11,13-14,16,24,26,28H,4-5,8-9,12,15H2,(H2,33,37,38);1H2/t24-,26-;/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-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(3-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide has a molecular weight of 756.65 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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-sulfamoylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide is sourced from PubChem (CID 158735334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).