(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H13BN4O6S — CID 142485377

About (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142485377) has the molecular formula C14H13BN4O6S and a molecular weight of 376.16 g/mol. Its IUPAC name is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 142485377
• Molecular Formula: C14H13BN4O6S
• Molecular Weight: 376.16 g/mol
• Exact Mass: 376.06
• IUPAC Name: (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1ncc(/C(=N\O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C14H13BN4O6S/c16-14-17-5-8(26-14)10(19-24)12(20)18-9-4-6-2-1-3-7(13(21)22)11(6)25-15(9)23/h1-3,5,9,23-24H,4H2,(H2,16,17)(H,18,20)(H,21,22)/b19-10+/t9-/m0/s1
• InChIKey: SVSAOVQPNVOCGG-XHYWODOQSA-N
• XLogP: -0.26
• TPSA: 167.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.16
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142485377) is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1ncc(/C(=N\O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1.

What is the InChIKey of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is SVSAOVQPNVOCGG-XHYWODOQSA-N. The full InChI is InChI=1S/C14H13BN4O6S/c16-14-17-5-8(26-14)10(19-24)12(20)18-9-4-6-2-1-3-7(13(21)22)11(6)25-15(9)23/h1-3,5,9,23-24H,4H2,(H2,16,17)(H,18,20)(H,21,22)/b19-10+/t9-/m0/s1.

What are the key properties of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 376.16 g/mol, XLogP of -0.26, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142485377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).