4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

C15H17NO2S — CID 114391683

IUPAC4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESCc1cccc2sc(C3CC(C)CC3C(=O)O)nc12
InChIInChI=1S/C15H17NO2S/c1-8-6-10(11(7-8)15(17)18)14-16-13-9(2)4-3-5-12(13)19-14/h3-5,8,10-11H,6-7H2,1-2H3,(H,17,18)
InChIKeyJJDHJTRAHIBVLQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.82
Rot. Bonds2

About 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (PubChem CID 114391683) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
PubChem CID114391683
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESCc1cccc2sc(C3CC(C)CC3C(=O)O)nc12
InChIInChI=1S/C15H17NO2S/c1-8-6-10(11(7-8)15(17)18)14-16-13-9(2)4-3-5-12(13)19-14/h3-5,8,10-11H,6-7H2,1-2H3,(H,17,18)
InChIKeyJJDHJTRAHIBVLQ-UHFFFAOYSA-N
XLogP3.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (CID 114391683) is 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is Cc1cccc2sc(C3CC(C)CC3C(=O)O)nc12.
What is the InChIKey of 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The InChIKey is JJDHJTRAHIBVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-8-6-10(11(7-8)15(17)18)14-16-13-9(2)4-3-5-12(13)19-14/h3-5,8,10-11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).