5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid

C9H5BrN2O2S2 — CID 114896284

IUPAC5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Sc1ncns1
InChIInChI=1S/C9H5BrN2O2S2/c10-5-1-2-7(6(3-5)8(13)14)15-9-11-4-12-16-9/h1-4H,(H,13,14)
InChIKeyIVZNUEGAOZPTHA-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.15
Rot. Bonds3

About 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid

5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid (PubChem CID 114896284) has the molecular formula C9H5BrN2O2S2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
PubChem CID114896284
Molecular FormulaC9H5BrN2O2S2
Molecular Weight317.19 g/mol
Exact Mass315.90
IUPAC Name5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Sc1ncns1
InChIInChI=1S/C9H5BrN2O2S2/c10-5-1-2-7(6(3-5)8(13)14)15-9-11-4-12-16-9/h1-4H,(H,13,14)
InChIKeyIVZNUEGAOZPTHA-UHFFFAOYSA-N
XLogP3.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzenecarboximidamide
CID 114905233
N-[[5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114062080
4-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 79554396
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 114046890
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
5-bromo-2-(1,2-thiazol-5-yl)benzoic acid
CID 130986270
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 115382355

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid (CID 114896284) is 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid is O=C(O)c1cc(Br)ccc1Sc1ncns1.
What is the InChIKey of 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The InChIKey is IVZNUEGAOZPTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2S2/c10-5-1-2-7(6(3-5)8(13)14)15-9-11-4-12-16-9/h1-4H,(H,13,14).
What are the key properties of 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid has a molecular weight of 317.19 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 114896284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).