2-(octylamino)-1,3-thiazole-5-carboxylic acid

C12H20N2O2S — CID 115565235

IUPAC2-(octylamino)-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-2-3-4-5-6-7-8-13-12-14-9-10(17-12)11(15)16/h9H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVHEJHUABZPAQQF-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.61
Rot. Bonds9

About 2-(octylamino)-1,3-thiazole-5-carboxylic acid

2-(octylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 115565235) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(octylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(octylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID115565235
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(octylamino)-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-2-3-4-5-6-7-8-13-12-14-9-10(17-12)11(15)16/h9H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVHEJHUABZPAQQF-UHFFFAOYSA-N
XLogP3.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(octylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(octylamino)-1,3-thiazole-5-carboxylic acid (CID 115565235) is 2-(octylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(octylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(octylamino)-1,3-thiazole-5-carboxylic acid is CCCCCCCCNc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(octylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VHEJHUABZPAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-2-3-4-5-6-7-8-13-12-14-9-10(17-12)11(15)16/h9H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(octylamino)-1,3-thiazole-5-carboxylic acid?
2-(octylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115565235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).