[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

C29H25Cl2F2N3O7S2 — CID 71092569

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71092569) has the molecular formula C29H25Cl2F2N3O7S2 and a molecular weight of 700.57 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71092569
• Molecular Formula: C29H25Cl2F2N3O7S2
• Molecular Weight: 700.57 g/mol
• Exact Mass: 699.05
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: N#Cc1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C29H25Cl2F2N3O7S2/c30-22-14-35(38)15-23(31)21(22)12-25(19-6-7-24(43-29(32)33)26(11-19)41-16-17-4-5-17)42-28(37)27-36(8-9-44-27)45(39,40)20-3-1-2-18(10-20)13-34/h1-3,6-7,10-11,14-15,17,25,27,29H,4-5,8-9,12,16H2/t25-,27-/m0/s1
• InChIKey: HKFGMLFYDZSLHV-BDYUSTAISA-N
• XLogP: 5.48
• TPSA: 132.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71092569) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is N#Cc1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

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

The InChIKey is HKFGMLFYDZSLHV-BDYUSTAISA-N. The full InChI is InChI=1S/C29H25Cl2F2N3O7S2/c30-22-14-35(38)15-23(31)21(22)12-25(19-6-7-24(43-29(32)33)26(11-19)41-16-17-4-5-17)42-28(37)27-36(8-9-44-27)45(39,40)20-3-1-2-18(10-20)13-34/h1-3,6-7,10-11,14-15,17,25,27,29H,4-5,8-9,12,16H2/t25-,27-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 700.57 g/mol, XLogP of 5.48, 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-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-(3-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71092569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).