[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate

C25H22F2N4O7S2 — CID 71092819

IUPAC[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
SMILESCc1noc2ncc(S(=O)(=O)N3CSC[C@H]3C(=O)OCC(OC(F)F)(c3ccccc3)c3cccc[n+]3[O-])cc12
InChIInChI=1S/C25H22F2N4O7S2/c1-16-19-11-18(12-28-22(19)38-29-16)40(34,35)31-15-39-13-20(31)23(32)36-14-25(37-24(26)27,17-7-3-2-4-8-17)21-9-5-6-10-30(21)33/h2-12,20,24H,13-15H2,1H3/t20-,25?/m0/s1
InChIKeyMTLWQYKCXCHGEG-JINQPTGOSA-N
MW592.60 g/mol
LogP2.95
Rot. Bonds9

About [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate

[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 71092819) has the molecular formula C25H22F2N4O7S2 and a molecular weight of 592.60 g/mol. Its IUPAC name is [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
PubChem CID71092819
Molecular FormulaC25H22F2N4O7S2
Molecular Weight592.60 g/mol
Exact Mass592.09
IUPAC Name[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
SMILESCc1noc2ncc(S(=O)(=O)N3CSC[C@H]3C(=O)OCC(OC(F)F)(c3ccccc3)c3cccc[n+]3[O-])cc12
InChIInChI=1S/C25H22F2N4O7S2/c1-16-19-11-18(12-28-22(19)38-29-16)40(34,35)31-15-39-13-20(31)23(32)36-14-25(37-24(26)27,17-7-3-2-4-8-17)21-9-5-6-10-30(21)33/h2-12,20,24H,13-15H2,1H3/t20-,25?/m0/s1
InChIKeyMTLWQYKCXCHGEG-JINQPTGOSA-N
XLogP2.95
TPSA138.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate (CID 71092819) is [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate is Cc1noc2ncc(S(=O)(=O)N3CSC[C@H]3C(=O)OCC(OC(F)F)(c3ccccc3)c3cccc[n+]3[O-])cc12.
What is the InChIKey of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is MTLWQYKCXCHGEG-JINQPTGOSA-N. The full InChI is InChI=1S/C25H22F2N4O7S2/c1-16-19-11-18(12-28-22(19)38-29-16)40(34,35)31-15-39-13-20(31)23(32)36-14-25(37-24(26)27,17-7-3-2-4-8-17)21-9-5-6-10-30(21)33/h2-12,20,24H,13-15H2,1H3/t20-,25?/m0/s1.
What are the key properties of [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
[2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 592.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-2-(1-oxidopyridin-1-ium-2-yl)-2-phenylethyl] (4R)-3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 71092819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).