3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid

C14H17BN4O5S — CID 164917897

IUPAC3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid
SMILESCc1nnc(NCC(=O)NC(Cc2cccc(C(=O)O)c2)B(O)O)s1
InChIInChI=1S/C14H17BN4O5S/c1-8-18-19-14(25-8)16-7-12(20)17-11(15(23)24)6-9-3-2-4-10(5-9)13(21)22/h2-5,11,23-24H,6-7H2,1H3,(H,16,19)(H,17,20)(H,21,22)
InChIKeyBGRDYDDYSDFKEL-UHFFFAOYSA-N
MW364.19 g/mol
LogP-0.30
Rot. Bonds8

About 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid

3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid (PubChem CID 164917897) has the molecular formula C14H17BN4O5S and a molecular weight of 364.19 g/mol. Its IUPAC name is 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid
PubChem CID164917897
Molecular FormulaC14H17BN4O5S
Molecular Weight364.19 g/mol
Exact Mass364.10
IUPAC Name3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid
SMILESCc1nnc(NCC(=O)NC(Cc2cccc(C(=O)O)c2)B(O)O)s1
InChIInChI=1S/C14H17BN4O5S/c1-8-18-19-14(25-8)16-7-12(20)17-11(15(23)24)6-9-3-2-4-10(5-9)13(21)22/h2-5,11,23-24H,6-7H2,1H3,(H,16,19)(H,17,20)(H,21,22)
InChIKeyBGRDYDDYSDFKEL-UHFFFAOYSA-N
XLogP-0.30
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
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 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid (CID 164917897) is 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid is Cc1nnc(NCC(=O)NC(Cc2cccc(C(=O)O)c2)B(O)O)s1.
What is the InChIKey of 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid?
The InChIKey is BGRDYDDYSDFKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN4O5S/c1-8-18-19-14(25-8)16-7-12(20)17-11(15(23)24)6-9-3-2-4-10(5-9)13(21)22/h2-5,11,23-24H,6-7H2,1H3,(H,16,19)(H,17,20)(H,21,22).
What are the key properties of 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid?
3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid has a molecular weight of 364.19 g/mol, XLogP of -0.30, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 164917897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).