[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C20H24N6O9S2 — CID 172937935

About [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172937935) has the molecular formula C20H24N6O9S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172937935
• Molecular Formula: C20H24N6O9S2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.10
• IUPAC Name: [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: [H]/N=C(\N)c1ccc(OCCO/N=C(\C(=O)CC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cc1O
• InChI: InChI=1S/C20H24N6O9S2/c1-20(2)12(18(29)26(20)35-37(30,31)32)8-15(28)16(13-9-36-19(23)24-13)25-34-6-5-33-10-3-4-11(17(21)22)14(27)7-10/h3-4,7,9,12,27H,5-6,8H2,1-2H3,(H3,21,22)(H2,23,24)(H,30,31,32)/b25-16-
• InChIKey: LXTNEPKIFMRVAP-XYGWBWBKSA-N
• XLogP: 0.45
• TPSA: 240.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172937935) is [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is [H]/N=C(\N)c1ccc(OCCO/N=C(\C(=O)CC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)cc1O.

What is the InChIKey of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is LXTNEPKIFMRVAP-XYGWBWBKSA-N. The full InChI is InChI=1S/C20H24N6O9S2/c1-20(2)12(18(29)26(20)35-37(30,31)32)8-15(28)16(13-9-36-19(23)24-13)25-34-6-5-33-10-3-4-11(17(21)22)14(27)7-10/h3-4,7,9,12,27H,5-6,8H2,1-2H3,(H3,21,22)(H2,23,24)(H,30,31,32)/b25-16-.

What are the key properties of [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 556.58 g/mol, XLogP of 0.45, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-(4-carbamimidoyl-3-hydroxyphenoxy)ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172937935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).