(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H13BN2O5S2 — CID 158259172

IUPAC(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)Cc1nnc(S[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
InChIInChI=1S/C14H13BN2O5S2/c1-7(18)5-11-16-17-14(24-11)23-10-6-8-3-2-4-9(13(19)20)12(8)22-15(10)21/h2-4,10,21H,5-6H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyGHQWFSKIBZRGAT-JTQLQIEISA-N
MW364.21 g/mol
LogP1.48
Rot. Bonds5

About (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158259172) has the molecular formula C14H13BN2O5S2 and a molecular weight of 364.21 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158259172
Molecular FormulaC14H13BN2O5S2
Molecular Weight364.21 g/mol
Exact Mass364.04
IUPAC Name(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)Cc1nnc(S[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
InChIInChI=1S/C14H13BN2O5S2/c1-7(18)5-11-16-17-14(24-11)23-10-6-8-3-2-4-9(13(19)20)12(8)22-15(10)21/h2-4,10,21H,5-6H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyGHQWFSKIBZRGAT-JTQLQIEISA-N
XLogP1.48
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158259172) is (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)Cc1nnc(S[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1.
What is the InChIKey of (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GHQWFSKIBZRGAT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13BN2O5S2/c1-7(18)5-11-16-17-14(24-11)23-10-6-8-3-2-4-9(13(19)20)12(8)22-15(10)21/h2-4,10,21H,5-6H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 364.21 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158259172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).