1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid

C13H9BrN2O2S — CID 104631356

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C13H9BrN2O2S/c14-11-5-8(13(17)18)6-16(11)7-12-15-9-3-1-2-4-10(9)19-12/h1-6H,7H2,(H,17,18)
InChIKeyLLHYGPNXVQMBPG-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.61
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid (PubChem CID 104631356) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
PubChem CID104631356
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C13H9BrN2O2S/c14-11-5-8(13(17)18)6-16(11)7-12-15-9-3-1-2-4-10(9)19-12/h1-6H,7H2,(H,17,18)
InChIKeyLLHYGPNXVQMBPG-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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Related Compounds

5-bromo-1-[(6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 79261028
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole
CID 56826221
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 55773919
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid (CID 104631356) is 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid is O=C(O)c1cc(Br)n(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid?
The InChIKey is LLHYGPNXVQMBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-11-5-8(13(17)18)6-16(11)7-12-15-9-3-1-2-4-10(9)19-12/h1-6H,7H2,(H,17,18).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-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 1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid is sourced from PubChem (CID 104631356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).