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

C26H28Cl2F2N4O7S2 — CID 158693252

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide (PubChem CID 158693252) has the molecular formula C26H28Cl2F2N4O7S2 and a molecular weight of 681.57 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
• PubChem CID: 158693252
• Molecular Formula: C26H28Cl2F2N4O7S2
• Molecular Weight: 681.57 g/mol
• Exact Mass: 680.07
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
• SMILES: Cn1cnc(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/C26H26Cl2F2N4O6S2.H2O/c1-33-12-23(32-14-33)42(36,37)34-6-7-41-24(34)25(35)39-21(9-17-18(27)10-31-11-19(17)28)16-4-5-20(40-26(29)30)22(8-16)38-13-15-2-3-15;/h4-5,8,10-12,14-15,21,24,26H,2-3,6-7,9,13H2,1H3;1H2/t21-,24-;/m0./s1
• InChIKey: YJPAHHSNCNZCSJ-TUYUPMGOSA-N
• XLogP: 4.35
• TPSA: 144.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
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-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide (CID 158693252) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide is Cn1cnc(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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

The InChIKey is YJPAHHSNCNZCSJ-TUYUPMGOSA-N. The full InChI is InChI=1S/C26H26Cl2F2N4O6S2.H2O/c1-33-12-23(32-14-33)42(36,37)34-6-7-41-24(34)25(35)39-21(9-17-18(27)10-31-11-19(17)28)16-4-5-20(40-26(29)30)22(8-16)38-13-15-2-3-15;/h4-5,8,10-12,14-15,21,24,26H,2-3,6-7,9,13H2,1H3;1H2/t21-,24-;/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-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide has a molecular weight of 681.57 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 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-(1-methylimidazol-4-yl)sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide is sourced from PubChem (CID 158693252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).