1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid

C14H14BrNO2S — CID 43470958

IUPAC1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(Br)ccc3s2)CCCC1
InChIInChI=1S/C14H14BrNO2S/c15-9-3-4-11-10(7-9)16-12(19-11)8-14(13(17)18)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyCYOYAFGLWLQBIZ-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.25
Rot. Bonds3

About 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid

1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 43470958) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID43470958
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(Br)ccc3s2)CCCC1
InChIInChI=1S/C14H14BrNO2S/c15-9-3-4-11-10(7-9)16-12(19-11)8-14(13(17)18)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyCYOYAFGLWLQBIZ-UHFFFAOYSA-N
XLogP4.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 43470958) is 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nc3cc(Br)ccc3s2)CCCC1.
What is the InChIKey of 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is CYOYAFGLWLQBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c15-9-3-4-11-10(7-9)16-12(19-11)8-14(13(17)18)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid?
1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43470958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).