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

C17H12BrN3O4S — CID 1286643

IUPAC3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12BrN3O4S/c18-12-6-4-10(5-7-12)15-20-21-17(25-15)26-9-14(22)19-13-3-1-2-11(8-13)16(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKeyKFHWVDRBZXSMKV-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.93
Rot. Bonds6

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

3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1286643) has the molecular formula C17H12BrN3O4S and a molecular weight of 434.27 g/mol. Its IUPAC name is 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID1286643
Molecular FormulaC17H12BrN3O4S
Molecular Weight434.27 g/mol
Exact Mass432.97
IUPAC Name3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12BrN3O4S/c18-12-6-4-10(5-7-12)15-20-21-17(25-15)26-9-14(22)19-13-3-1-2-11(8-13)16(23)24/h1-8H,9H2,(H,19,22)(H,23,24)
InChIKeyKFHWVDRBZXSMKV-UHFFFAOYSA-N
XLogP3.93
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-Oxo-4-{[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]amino}butanoic acid
CID 888626
Methyl 3-({[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 6462123
2-{[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]thio}-N-1-naphthylacetamide
CID 2191947
N-Phenyl-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 776426
N-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 891159
N-(4-bromophenyl)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 1112655
N-(4-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2595601
N-(4-iodophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2614317
2-[5-(2-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-naphthalen-1-yl-acetamide
CID 646793
2-{[5-(4-Bromophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-(2,4-dimethylphenyl)acetamide
CID 3653069
2-[5-(2-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(3,5-dimethyl-phenyl)-acetamide
CID 651158
2-((5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(3,4-dimethylphenyl)acetamide
CID 652328

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 1286643) is 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is KFHWVDRBZXSMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4S/c18-12-6-4-10(5-7-12)15-20-21-17(25-15)26-9-14(22)19-13-3-1-2-11(8-13)16(23)24/h1-8H,9H2,(H,19,22)(H,23,24).
What are the key properties of 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 434.27 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1286643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).