[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+)

C29H29Cl2F2N3O8S2Tc — CID 162545688

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+)

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+) (PubChem CID 162545688) has the molecular formula C29H29Cl2F2N3O8S2Tc and a molecular weight of 818.60 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+).

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+)
• PubChem CID: 162545688
• Molecular Formula: C29H29Cl2F2N3O8S2Tc
• Molecular Weight: 818.60 g/mol
• Exact Mass: 815.98
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+)
• SMILES: C[NH-].O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1c[c-]ccc1.O=[Tc+2]
• InChI: InChI=1S/C28H25Cl2F2N2O7S2.CH4N.O.Tc/c29-21-14-33(36)15-22(30)20(21)13-24(18-8-9-23(41-28(31)32)25(12-18)39-16-17-6-7-17)40-27(35)26-34(10-11-42-26)43(37,38)19-4-2-1-3-5-19;1-2;;/h1-2,4-5,8-9,12,14-15,17,24,26,28H,6-7,10-11,13,16H2;2H,1H3;;/q2*-1;;+2/t24-,26?;;;/m0.../s1
• InChIKey: RBMJCZFTEWRLDX-IVYGGBBWSA-N
• XLogP: 5.96
• TPSA: 149.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+)?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+) (CID 162545688) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+).

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+) is C[NH-].O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1c[c-]ccc1.O=[Tc+2].

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

The InChIKey is RBMJCZFTEWRLDX-IVYGGBBWSA-N. The full InChI is InChI=1S/C28H25Cl2F2N2O7S2.CH4N.O.Tc/c29-21-14-33(36)15-22(30)20(21)13-24(18-8-9-23(41-28(31)32)25(12-18)39-16-17-6-7-17)40-27(35)26-34(10-11-42-26)43(37,38)19-4-2-1-3-5-19;1-2;;/h1-2,4-5,8-9,12,14-15,17,24,26,28H,6-7,10-11,13,16H2;2H,1H3;;/q2*-1;;+2/t24-,26?;;;/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] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+)?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+) has a molecular weight of 818.60 g/mol, XLogP of 5.96, 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] 3-phenylsulfonyl-1,3-thiazolidine-2-carboxylate;methylazanide;oxotechnetium(2+) is sourced from PubChem (CID 162545688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).