4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C13H9BrN2O2S — CID 62047233

IUPAC4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ccc3ccc(Br)cc32)cs1
InChIInChI=1S/C13H9BrN2O2S/c14-9-2-1-8-3-4-16(11(8)5-9)6-10-7-19-12(15-10)13(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyPQPLHQNTGXQWHY-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.61
Rot. Bonds3

About 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 62047233) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID62047233
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ccc3ccc(Br)cc32)cs1
InChIInChI=1S/C13H9BrN2O2S/c14-9-2-1-8-3-4-16(11(8)5-9)6-10-7-19-12(15-10)13(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyPQPLHQNTGXQWHY-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 62047233) is 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Cn2ccc3ccc(Br)cc32)cs1.
What is the InChIKey of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PQPLHQNTGXQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-9-2-1-8-3-4-16(11(8)5-9)6-10-7-19-12(15-10)13(17)18/h1-5,7H,6H2,(H,17,18).
What are the key properties of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 337.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 62047233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).