1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid

C14H21NO2S — CID 80610832

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid
SMILESCc1ncc(CC2(C(=O)O)CCCCCCC2)s1
InChIInChI=1S/C14H21NO2S/c1-11-15-10-12(18-11)9-14(13(16)17)7-5-3-2-4-6-8-14/h10H,2-9H2,1H3,(H,16,17)
InChIKeyASQVSZDLUUYYBL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.81
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid

1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid (PubChem CID 80610832) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid
PubChem CID80610832
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid
SMILESCc1ncc(CC2(C(=O)O)CCCCCCC2)s1
InChIInChI=1S/C14H21NO2S/c1-11-15-10-12(18-11)9-14(13(16)17)7-5-3-2-4-6-8-14/h10H,2-9H2,1H3,(H,16,17)
InChIKeyASQVSZDLUUYYBL-UHFFFAOYSA-N
XLogP3.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid (CID 80610832) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid is Cc1ncc(CC2(C(=O)O)CCCCCCC2)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid?
The InChIKey is ASQVSZDLUUYYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-15-10-12(18-11)9-14(13(16)17)7-5-3-2-4-6-8-14/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 80610832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).