2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid

C11H13N5O8S3 — CID 56624591

About 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid

2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid (PubChem CID 56624591) has the molecular formula C11H13N5O8S3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid
• PubChem CID: 56624591
• Molecular Formula: C11H13N5O8S3
• Molecular Weight: 439.45 g/mol
• Exact Mass: 438.99
• IUPAC Name: 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid
• SMILES: Nc1nc(CON=CC(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2SCC(=O)O)cs1
• InChI: InChI=1S/C11H13N5O8S3/c12-11-14-5(3-26-11)2-24-13-1-6(17)15-8-9(20)16(27(21,22)23)10(8)25-4-7(18)19/h1,3,8,10H,2,4H2,(H2,12,14)(H,15,17)(H,18,19)(H,21,22,23)/t8-,10-/m1/s1
• InChIKey: MDHXSWOHKWECQQ-PSASIEDQSA-N
• XLogP: -1.50
• TPSA: 201.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid (CID 56624591) is 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid?

The canonical SMILES for 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid is Nc1nc(CON=CC(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2SCC(=O)O)cs1.

What is the InChIKey of 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid?

The InChIKey is MDHXSWOHKWECQQ-PSASIEDQSA-N. The full InChI is InChI=1S/C11H13N5O8S3/c12-11-14-5(3-26-11)2-24-13-1-6(17)15-8-9(20)16(27(21,22)23)10(8)25-4-7(18)19/h1,3,8,10H,2,4H2,(H2,12,14)(H,15,17)(H,18,19)(H,21,22,23)/t8-,10-/m1/s1.

What are the key properties of 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid?

2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid has a molecular weight of 439.45 g/mol, XLogP of -1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 56624591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).