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

C29H30Cl2F2N2O5S — CID 161341139

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide (PubChem CID 161341139) has the molecular formula C29H30Cl2F2N2O5S and a molecular weight of 627.54 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-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-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
• PubChem CID: 161341139
• Molecular Formula: C29H30Cl2F2N2O5S
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.12
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1Cc1ccccc1.[OH-]
• InChI: InChI=1S/C29H28Cl2F2N2O4S.H2O/c30-22-14-34-15-23(31)21(22)13-25(20-8-9-24(39-29(32)33)26(12-20)37-17-19-6-7-19)38-28(36)27-35(10-11-40-27)16-18-4-2-1-3-5-18;/h1-5,8-9,12,14-15,19,25,27,29H,6-7,10-11,13,16-17H2;1H2/t25-,27-;/m0./s1
• InChIKey: FFBDSMUKCRNPDF-IFYQUOOLSA-N
• XLogP: 6.42
• TPSA: 92.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-benzyl-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-benzyl-1,3-thiazolidine-2-carboxylate hydroxide (CID 161341139) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-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-benzyl-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-benzyl-1,3-thiazolidine-2-carboxylate hydroxide is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1Cc1ccccc1.[OH-].

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

The InChIKey is FFBDSMUKCRNPDF-IFYQUOOLSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O4S.H2O/c30-22-14-34-15-23(31)21(22)13-25(20-8-9-24(39-29(32)33)26(12-20)37-17-19-6-7-19)38-28(36)27-35(10-11-40-27)16-18-4-2-1-3-5-18;/h1-5,8-9,12,14-15,19,25,27,29H,6-7,10-11,13,16-17H2;1H2/t25-,27-;/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-benzyl-1,3-thiazolidine-2-carboxylate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide has a molecular weight of 627.54 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-benzyl-1,3-thiazolidine-2-carboxylate hydroxide is sourced from PubChem (CID 161341139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).