3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid

C13H15BN4O5S2 — CID 164917899

IUPAC3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid
SMILESNc1nnc(SCC(=O)NC(Cc2cccc(C(=O)O)c2)B(O)O)s1
InChIInChI=1S/C13H15BN4O5S2/c15-12-17-18-13(25-12)24-6-10(19)16-9(14(22)23)5-7-2-1-3-8(4-7)11(20)21/h1-4,9,22-23H,5-6H2,(H2,15,17)(H,16,19)(H,20,21)
InChIKeyUJPIMGFDOWJTBS-UHFFFAOYSA-N
MW382.23 g/mol
LogP-0.35
Rot. Bonds8

About 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid

3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid (PubChem CID 164917899) has the molecular formula C13H15BN4O5S2 and a molecular weight of 382.23 g/mol. Its IUPAC name is 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid
PubChem CID164917899
Molecular FormulaC13H15BN4O5S2
Molecular Weight382.23 g/mol
Exact Mass382.06
IUPAC Name3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid
SMILESNc1nnc(SCC(=O)NC(Cc2cccc(C(=O)O)c2)B(O)O)s1
InChIInChI=1S/C13H15BN4O5S2/c15-12-17-18-13(25-12)24-6-10(19)16-9(14(22)23)5-7-2-1-3-8(4-7)11(20)21/h1-4,9,22-23H,5-6H2,(H2,15,17)(H,16,19)(H,20,21)
InChIKeyUJPIMGFDOWJTBS-UHFFFAOYSA-N
XLogP-0.35
TPSA158.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid (CID 164917899) is 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid is Nc1nnc(SCC(=O)NC(Cc2cccc(C(=O)O)c2)B(O)O)s1.
What is the InChIKey of 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid?
The InChIKey is UJPIMGFDOWJTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN4O5S2/c15-12-17-18-13(25-12)24-6-10(19)16-9(14(22)23)5-7-2-1-3-8(4-7)11(20)21/h1-4,9,22-23H,5-6H2,(H2,15,17)(H,16,19)(H,20,21).
What are the key properties of 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid?
3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid has a molecular weight of 382.23 g/mol, XLogP of -0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]benzoic acid is sourced from PubChem (CID 164917899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).