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

C15H13BN2O6S2 — CID 172939281

About (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-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-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172939281) has the molecular formula C15H13BN2O6S2 and a molecular weight of 392.22 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-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-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172939281
• Molecular Formula: C15H13BN2O6S2
• Molecular Weight: 392.22 g/mol
• Exact Mass: 392.03
• IUPAC Name: (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-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)c1csc(=S)[nH]1
• InChI: InChI=1S/C15H13BN2O6S2/c19-11(12(18-23)10-6-26-15(25)17-10)5-8-4-7-2-1-3-9(14(20)21)13(7)24-16(8)22/h1-3,6,8,22-23H,4-5H2,(H,17,25)(H,20,21)/b18-12-/t8-/m1/s1
• InChIKey: SUUAEOCEKWSESJ-RMKINNOESA-N
• XLogP: 2.13
• TPSA: 132.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.22
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
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-(2-sulfanylidene-3H-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-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172939281) is (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-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-(2-sulfanylidene-3H-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-(2-sulfanylidene-3H-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)c1csc(=S)[nH]1.

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

The InChIKey is SUUAEOCEKWSESJ-RMKINNOESA-N. The full InChI is InChI=1S/C15H13BN2O6S2/c19-11(12(18-23)10-6-26-15(25)17-10)5-8-4-7-2-1-3-9(14(20)21)13(7)24-16(8)22/h1-3,6,8,22-23H,4-5H2,(H,17,25)(H,20,21)/b18-12-/t8-/m1/s1.

What are the key properties of (3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-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-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 392.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 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-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172939281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).