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

C30H28Cl2F2N2O7S3 — CID 162182714

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-benzothiophen-2-ylsulfonyl)-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-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide (PubChem CID 162182714) has the molecular formula C30H28Cl2F2N2O7S3 and a molecular weight of 733.66 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-benzothiophen-2-ylsulfonyl)-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-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide
• PubChem CID: 162182714
• Molecular Formula: C30H28Cl2F2N2O7S3
• Molecular Weight: 733.66 g/mol
• Exact Mass: 732.04
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-benzothiophen-2-ylsulfonyl)-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]1SCCN1S(=O)(=O)c1cc2ccccc2s1.[OH-]
• InChI: InChI=1S/C30H26Cl2F2N2O6S3.H2O/c31-21-14-35-15-22(32)20(21)13-24(18-7-8-23(42-30(33)34)25(11-18)40-16-17-5-6-17)41-29(37)28-36(9-10-43-28)45(38,39)27-12-19-3-1-2-4-26(19)44-27;/h1-4,7-8,11-12,14-15,17,24,28,30H,5-6,9-10,13,16H2;1H2/t24-,28-;/m0./s1
• InChIKey: MZGBEVGXEBFWGZ-JOFLZTHPSA-N
• XLogP: 6.83
• TPSA: 126.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.66
LogP ≤ 5	6.83
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] (2S)-3-(1-benzothiophen-2-ylsulfonyl)-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-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide (CID 162182714) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-(1-benzothiophen-2-ylsulfonyl)-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-benzothiophen-2-ylsulfonyl)-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-benzothiophen-2-ylsulfonyl)-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]1SCCN1S(=O)(=O)c1cc2ccccc2s1.[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-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide?

The InChIKey is MZGBEVGXEBFWGZ-JOFLZTHPSA-N. The full InChI is InChI=1S/C30H26Cl2F2N2O6S3.H2O/c31-21-14-35-15-22(32)20(21)13-24(18-7-8-23(42-30(33)34)25(11-18)40-16-17-5-6-17)41-29(37)28-36(9-10-43-28)45(38,39)27-12-19-3-1-2-4-26(19)44-27;/h1-4,7-8,11-12,14-15,17,24,28,30H,5-6,9-10,13,16H2;1H2/t24-,28-;/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-benzothiophen-2-ylsulfonyl)-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-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide has a molecular weight of 733.66 g/mol, XLogP of 6.83, 12 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] (2S)-3-(1-benzothiophen-2-ylsulfonyl)-1,3-thiazolidine-2-carboxylate hydroxide is sourced from PubChem (CID 162182714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).