deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid

C42H45N5O11S2 — CID 161028195

About deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid

deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid (PubChem CID 161028195) has the molecular formula C42H45N5O11S2 and a molecular weight of 860.99 g/mol. Its IUPAC name is deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid.

Molecular Properties

• Compound Name: deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid
• PubChem CID: 161028195
• Molecular Formula: C42H45N5O11S2
• Molecular Weight: 860.99 g/mol
• Exact Mass: 860.26
• IUPAC Name: deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid
• SMILES: CC(=O)C(=O)O.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)=NOC)nc1.[H][2H]
• InChI: InChI=1S/C20H21N3O4S.C19H18N2O4S.C3H4O3.H2/c1-3-13-6-9-16(21-11-13)17(23-26-2)12-27-15-7-4-14(5-8-15)10-18-19(24)22-20(25)28-18;1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17;1-2(4)3(5)6;/h4-9,11,18H,3,10,12H2,1-2H3,(H,22,24,25);3-8,10,17H,2,9,11H2,1H3,(H,21,23,24);1H3,(H,5,6);1H/i;;;1+1
• InChIKey: TZGOTBNRZKTHAO-SGNQUONSSA-N
• XLogP: 5.67
• TPSA: 229.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.99
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid?

The IUPAC name of deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid (CID 161028195) is deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid.

What is the SMILES notation for deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid?

The canonical SMILES for deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid is CC(=O)C(=O)O.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)=NOC)nc1.[H][2H].

What is the InChIKey of deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid?

The InChIKey is TZGOTBNRZKTHAO-SGNQUONSSA-N. The full InChI is InChI=1S/C20H21N3O4S.C19H18N2O4S.C3H4O3.H2/c1-3-13-6-9-16(21-11-13)17(23-26-2)12-27-15-7-4-14(5-8-15)10-18-19(24)22-20(25)28-18;1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17;1-2(4)3(5)6;/h4-9,11,18H,3,10,12H2,1-2H3,(H,22,24,25);3-8,10,17H,2,9,11H2,1H3,(H,21,23,24);1H3,(H,5,6);1H/i;;;1+1.

What are the key properties of deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid?

deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid has a molecular weight of 860.99 g/mol, XLogP of 5.67, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid is sourced from PubChem (CID 161028195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).