(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H16BN3O8S — CID 172946064

About (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172946064) has the molecular formula C18H16BN3O8S and a molecular weight of 445.22 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172946064
• Molecular Formula: C18H16BN3O8S
• Molecular Weight: 445.22 g/mol
• Exact Mass: 445.08
• IUPAC Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)C[C@H]2Cc3ccc(/C=C/C(=O)O)c(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C18H16BN3O8S/c20-18-21-11(7-31-18)15(22-29)12(23)6-10-5-9-2-1-8(3-4-13(24)25)14(17(26)27)16(9)30-19(10)28/h1-4,7,10,28-29H,5-6H2,(H2,20,21)(H,24,25)(H,26,27)/b4-3+,22-15-/t10-/m1/s1
• InChIKey: YYMNDZNXQGONPY-GURQUCQFSA-N
• XLogP: 1.14
• TPSA: 192.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.22
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172946064) is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc(/C(=N/O)C(=O)C[C@H]2Cc3ccc(/C=C/C(=O)O)c(C(=O)O)c3OB2O)cs1.

What is the InChIKey of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is YYMNDZNXQGONPY-GURQUCQFSA-N. The full InChI is InChI=1S/C18H16BN3O8S/c20-18-21-11(7-31-18)15(22-29)12(23)6-10-5-9-2-1-8(3-4-13(24)25)14(17(26)27)16(9)30-19(10)28/h1-4,7,10,28-29H,5-6H2,(H2,20,21)(H,24,25)(H,26,27)/b4-3+,22-15-/t10-/m1/s1.

What are the key properties of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 445.22 g/mol, XLogP of 1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-hydroxyimino-2-oxopropyl]-7-[(E)-2-carboxyethenyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172946064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).