1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid

C14H15NO2S — CID 2545746

IUPAC1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKeyMXXBBESUIKQPCY-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.48
Rot. Bonds3

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

1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 2545746) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID2545746
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKeyMXXBBESUIKQPCY-UHFFFAOYSA-N
XLogP3.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid (CID 2545746) is 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nc3ccccc3s2)CCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is MXXBBESUIKQPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 2545746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).