2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid

C11H13N5O8S3 — CID 88754857

About 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid

2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid (PubChem CID 88754857) has the molecular formula C11H13N5O8S3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid
• PubChem CID: 88754857
• Molecular Formula: C11H13N5O8S3
• Molecular Weight: 439.45 g/mol
• Exact Mass: 438.99
• IUPAC Name: 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SCC(=O)O)c1csc(N)n1
• InChI: InChI=1S/C11H13N5O8S3/c1-24-15-6(4-2-26-11(12)13-4)8(19)14-7-9(20)16(27(21,22)23)10(7)25-3-5(17)18/h2,7,10H,3H2,1H3,(H2,12,13)(H,14,19)(H,17,18)(H,21,22,23)/b15-6-/t7-,10+/m1/s1
• InChIKey: CVEGPAYHNNMESW-AEKDLKBQSA-N
• XLogP: -1.65
• TPSA: 201.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	-1.65
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-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid (CID 88754857) is 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid.

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

The canonical SMILES for 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SCC(=O)O)c1csc(N)n1.

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

The InChIKey is CVEGPAYHNNMESW-AEKDLKBQSA-N. The full InChI is InChI=1S/C11H13N5O8S3/c1-24-15-6(4-2-26-11(12)13-4)8(19)14-7-9(20)16(27(21,22)23)10(7)25-3-5(17)18/h2,7,10H,3H2,1H3,(H2,12,13)(H,14,19)(H,17,18)(H,21,22,23)/b15-6-/t7-,10+/m1/s1.

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

2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid has a molecular weight of 439.45 g/mol, XLogP of -1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 88754857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).