(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H13BN6O4S2 — CID 144990834

IUPAC(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nnc(S[C@H]2Cc3ccc(N4C=CNN4)c(C(=O)O)c3OB2O)s1
InChIInChI=1S/C13H13BN6O4S2/c15-12-17-18-13(26-12)25-8-5-6-1-2-7(20-4-3-16-19-20)9(11(21)22)10(6)24-14(8)23/h1-4,8,16,19,23H,5H2,(H2,15,17)(H,21,22)/t8-/m0/s1
InChIKeyPNTUZIHXGTUKBN-QMMMGPOBSA-N
MW392.23 g/mol
LogP0.23
Rot. Bonds4

About (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144990834) has the molecular formula C13H13BN6O4S2 and a molecular weight of 392.23 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144990834
Molecular FormulaC13H13BN6O4S2
Molecular Weight392.23 g/mol
Exact Mass392.05
IUPAC Name(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nnc(S[C@H]2Cc3ccc(N4C=CNN4)c(C(=O)O)c3OB2O)s1
InChIInChI=1S/C13H13BN6O4S2/c15-12-17-18-13(26-12)25-8-5-6-1-2-7(20-4-3-16-19-20)9(11(21)22)10(6)24-14(8)23/h1-4,8,16,19,23H,5H2,(H2,15,17)(H,21,22)/t8-/m0/s1
InChIKeyPNTUZIHXGTUKBN-QMMMGPOBSA-N
XLogP0.23
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.23
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144990834) is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(S[C@H]2Cc3ccc(N4C=CNN4)c(C(=O)O)c3OB2O)s1.
What is the InChIKey of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is PNTUZIHXGTUKBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13BN6O4S2/c15-12-17-18-13(26-12)25-8-5-6-1-2-7(20-4-3-16-19-20)9(11(21)22)10(6)24-14(8)23/h1-4,8,16,19,23H,5H2,(H2,15,17)(H,21,22)/t8-/m0/s1.
What are the key properties of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 392.23 g/mol, XLogP of 0.23, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144990834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).