(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H10BFN4O5S — CID 140780174

IUPAC(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nnc(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)s1
InChIInChI=1S/C12H10BFN4O5S/c14-5-2-1-4-3-6(13(22)23-8(4)7(5)11(20)21)16-9(19)10-17-18-12(15)24-10/h1-2,6,22H,3H2,(H2,15,18)(H,16,19)(H,20,21)/t6-/m0/s1
InChIKeyKHDXTHNWRSBUKR-LURJTMIESA-N
MW352.11 g/mol
LogP-0.29
Rot. Bonds3

About (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140780174) has the molecular formula C12H10BFN4O5S and a molecular weight of 352.11 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID140780174
Molecular FormulaC12H10BFN4O5S
Molecular Weight352.11 g/mol
Exact Mass352.04
IUPAC Name(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nnc(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)s1
InChIInChI=1S/C12H10BFN4O5S/c14-5-2-1-4-3-6(13(22)23-8(4)7(5)11(20)21)16-9(19)10-17-18-12(15)24-10/h1-2,6,22H,3H2,(H2,15,18)(H,16,19)(H,20,21)/t6-/m0/s1
InChIKeyKHDXTHNWRSBUKR-LURJTMIESA-N
XLogP-0.29
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
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)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140780174) is (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)s1.
What is the InChIKey of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KHDXTHNWRSBUKR-LURJTMIESA-N. The full InChI is InChI=1S/C12H10BFN4O5S/c14-5-2-1-4-3-6(13(22)23-8(4)7(5)11(20)21)16-9(19)10-17-18-12(15)24-10/h1-2,6,22H,3H2,(H2,15,18)(H,16,19)(H,20,21)/t6-/m0/s1.
What are the key properties of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 352.11 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140780174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).