3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid

C12H11BrN2O2S — CID 104572509

IUPAC3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESCc1nsc(C(Cc2ccccc2Br)C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-14-11(18-15-7)9(12(16)17)6-8-4-2-3-5-10(8)13/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyQITJHDIGWSBFOF-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.02
Rot. Bonds4

About 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid

3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid (PubChem CID 104572509) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
PubChem CID104572509
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESCc1nsc(C(Cc2ccccc2Br)C(=O)O)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-14-11(18-15-7)9(12(16)17)6-8-4-2-3-5-10(8)13/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyQITJHDIGWSBFOF-UHFFFAOYSA-N
XLogP3.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572946
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572917
3-(2-bromophenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83952778
3-(2-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572490
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
N-[(2-bromophenyl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268042
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
3-(2-chlorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid
CID 104572783
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
CID 119370013

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid (CID 104572509) is 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid is Cc1nsc(C(Cc2ccccc2Br)C(=O)O)n1.
What is the InChIKey of 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The InChIKey is QITJHDIGWSBFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-7-14-11(18-15-7)9(12(16)17)6-8-4-2-3-5-10(8)13/h2-5,9H,6H2,1H3,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid has a molecular weight of 327.20 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid is sourced from PubChem (CID 104572509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).