1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid

C17H19N7O10S2 — CID 172957400

About 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid

1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid (PubChem CID 172957400) has the molecular formula C17H19N7O10S2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid
• PubChem CID: 172957400
• Molecular Formula: C17H19N7O10S2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.06
• IUPAC Name: 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(C(=O)O)nn1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H19N7O10S2/c1-17(2,15(29)30)34-21-12(9-6-35-16(18)19-9)11(25)3-7-10(24(13(7)26)36(31,32)33)5-23-4-8(14(27)28)20-22-23/h4,6-7,10H,3,5H2,1-2H3,(H2,18,19)(H,27,28)(H,29,30)(H,31,32,33)/b21-12-/t7-,10+/m0/s1
• InChIKey: PNLQNPJIYOYRSA-BAODAFDISA-N
• XLogP: -1.11
• TPSA: 257.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid (CID 172957400) is 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(C(=O)O)nn1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid?

The InChIKey is PNLQNPJIYOYRSA-BAODAFDISA-N. The full InChI is InChI=1S/C17H19N7O10S2/c1-17(2,15(29)30)34-21-12(9-6-35-16(18)19-9)11(25)3-7-10(24(13(7)26)36(31,32)33)5-23-4-8(14(27)28)20-22-23/h4,6-7,10H,3,5H2,1-2H3,(H2,18,19)(H,27,28)(H,29,30)(H,31,32,33)/b21-12-/t7-,10+/m0/s1.

What are the key properties of 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid?

1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 545.51 g/mol, XLogP of -1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-4-oxo-1-sulfoazetidin-2-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 172957400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).