(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate

C19H26N6O10S3 — CID 145445426

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 145445426) has the molecular formula C19H26N6O10S3 and a molecular weight of 594.65 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 145445426
• Molecular Formula: C19H26N6O10S3
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.09
• IUPAC Name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CNC1C(=O)N(OS(=O)(=O)O)C1(C)C.CSCC(O/N=C(\C=O)c1csc(N)n1)c1cc(=O)c(O)cn1O
• InChI: InChI=1S/C13H14N4O5S2.C6H12N2O5S/c1-23-6-12(9-2-10(19)11(20)3-17(9)21)22-16-7(4-18)8-5-24-13(14)15-8;1-6(2)4(7-3)5(9)8(6)13-14(10,11)12/h2-5,12,20-21H,6H2,1H3,(H2,14,15);4,7H,1-3H3,(H,10,11,12)/b16-7+
• InChIKey: FPBAFEWYPXVNGD-OYXUYBEVSA-N
• XLogP: -0.22
• TPSA: 235.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate (CID 145445426) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate is CNC1C(=O)N(OS(=O)(=O)O)C1(C)C.CSCC(O/N=C(\C=O)c1csc(N)n1)c1cc(=O)c(O)cn1O.

What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is FPBAFEWYPXVNGD-OYXUYBEVSA-N. The full InChI is InChI=1S/C13H14N4O5S2.C6H12N2O5S/c1-23-6-12(9-2-10(19)11(20)3-17(9)21)22-16-7(4-18)8-5-24-13(14)15-8;1-6(2)4(7-3)5(9)8(6)13-14(10,11)12/h2-5,12,20-21H,6H2,1H3,(H2,14,15);4,7H,1-3H3,(H,10,11,12)/b16-7+;.

What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate?

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 594.65 g/mol, XLogP of -0.22, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(1,5-dihydroxy-4-oxo-2-pyridinyl)-2-methylsulfanylethoxy]iminoacetaldehyde;[2,2-dimethyl-3-(methylamino)-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 145445426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).