2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid

C14H21NO2S — CID 69476815

IUPAC2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC2CCCC2)c(C(=O)O)s1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)13-15-10(11(18-13)12(16)17)8-9-6-4-5-7-9/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyDDKPYIGTHZOTOS-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.87
Rot. Bonds3

About 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 69476815) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID69476815
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC2CCCC2)c(C(=O)O)s1
InChIInChI=1S/C14H21NO2S/c1-14(2,3)13-15-10(11(18-13)12(16)17)8-9-6-4-5-7-9/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyDDKPYIGTHZOTOS-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid (CID 69476815) is 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC2CCCC2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DDKPYIGTHZOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)13-15-10(11(18-13)12(16)17)8-9-6-4-5-7-9/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(cyclopentylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).