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

C35H38Cl2F2N4O9S2 — CID 71174337

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 71174337) has the molecular formula C35H38Cl2F2N4O9S2 and a molecular weight of 831.74 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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 71174337
• Molecular Formula: C35H38Cl2F2N4O9S2
• Molecular Weight: 831.74 g/mol
• Exact Mass: 830.14
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C35H38Cl2F2N4O9S2/c1-40-9-11-41(12-10-40)32(44)25-16-23(6-8-28(25)49-2)54(47,48)43-13-14-53-33(43)34(45)51-30(17-24-26(36)18-42(46)19-27(24)37)22-5-7-29(52-35(38)39)31(15-22)50-20-21-3-4-21/h5-8,15-16,18-19,21,30,33,35H,3-4,9-14,17,20H2,1-2H3/t30-,33-/m0/s1
• InChIKey: GNQUTOJIYMPWPI-DITALETJSA-N
• XLogP: 5.00
• TPSA: 141.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate (CID 71174337) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N1CCN(C)CC1.

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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is GNQUTOJIYMPWPI-DITALETJSA-N. The full InChI is InChI=1S/C35H38Cl2F2N4O9S2/c1-40-9-11-41(12-10-40)32(44)25-16-23(6-8-28(25)49-2)54(47,48)43-13-14-53-33(43)34(45)51-30(17-24-26(36)18-42(46)19-27(24)37)22-5-7-29(52-35(38)39)31(15-22)50-20-21-3-4-21/h5-8,15-16,18-19,21,30,33,35H,3-4,9-14,17,20H2,1-2H3/t30-,33-/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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 831.74 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 11 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-[4-methoxy-3-(4-methylpiperazine-1-carbonyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 71174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).