4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid

C12H9BrN2O2S2 — CID 115382355

IUPAC4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1nc(C2CC2)ns1
InChIInChI=1S/C12H9BrN2O2S2/c13-7-3-4-8(11(16)17)9(5-7)18-12-14-10(15-19-12)6-1-2-6/h3-6H,1-2H2,(H,16,17)
InChIKeyIORNGJKTLOTJLR-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.03
Rot. Bonds4

About 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid

4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid (PubChem CID 115382355) has the molecular formula C12H9BrN2O2S2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
PubChem CID115382355
Molecular FormulaC12H9BrN2O2S2
Molecular Weight357.25 g/mol
Exact Mass355.93
IUPAC Name4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1nc(C2CC2)ns1
InChIInChI=1S/C12H9BrN2O2S2/c13-7-3-4-8(11(16)17)9(5-7)18-12-14-10(15-19-12)6-1-2-6/h3-6H,1-2H2,(H,16,17)
InChIKeyIORNGJKTLOTJLR-UHFFFAOYSA-N
XLogP4.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid (CID 115382355) is 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1Sc1nc(C2CC2)ns1.
What is the InChIKey of 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The InChIKey is IORNGJKTLOTJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S2/c13-7-3-4-8(11(16)17)9(5-7)18-12-14-10(15-19-12)6-1-2-6/h3-6H,1-2H2,(H,16,17).
What are the key properties of 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 115382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).