(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H13BN2O6S — CID 172944733

About (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172944733) has the molecular formula C15H13BN2O6S and a molecular weight of 360.16 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172944733
• Molecular Formula: C15H13BN2O6S
• Molecular Weight: 360.16 g/mol
• Exact Mass: 360.06
• IUPAC Name: (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)/C(=N\O)c1cscn1
• InChI: InChI=1S/C15H13BN2O6S/c19-12(13(18-23)11-6-25-7-17-11)5-9-4-8-2-1-3-10(15(20)21)14(8)24-16(9)22/h1-3,6-7,9,22-23H,4-5H2,(H,20,21)/b18-13-/t9-/m1/s1
• InChIKey: DMPHKPSRQGIHRO-IKDMFBPHSA-N
• XLogP: 1.46
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.16
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172944733) is (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)/C(=N\O)c1cscn1.

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

The InChIKey is DMPHKPSRQGIHRO-IKDMFBPHSA-N. The full InChI is InChI=1S/C15H13BN2O6S/c19-12(13(18-23)11-6-25-7-17-11)5-9-4-8-2-1-3-10(15(20)21)14(8)24-16(9)22/h1-3,6-7,9,22-23H,4-5H2,(H,20,21)/b18-13-/t9-/m1/s1.

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

(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 360.16 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172944733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).