5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid

C11H18N2O2S — CID 83147542

IUPAC5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(CNc1scnc1C(=O)O)C(C)(C)C
InChIInChI=1S/C11H18N2O2S/c1-7(11(2,3)4)5-12-9-8(10(14)15)13-6-16-9/h6-7,12H,5H2,1-4H3,(H,14,15)
InChIKeyXPUDBJMQGMRTLV-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.94
Rot. Bonds4

About 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid

5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 83147542) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID83147542
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(CNc1scnc1C(=O)O)C(C)(C)C
InChIInChI=1S/C11H18N2O2S/c1-7(11(2,3)4)5-12-9-8(10(14)15)13-6-16-9/h6-7,12H,5H2,1-4H3,(H,14,15)
InChIKeyXPUDBJMQGMRTLV-UHFFFAOYSA-N
XLogP2.94
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid (CID 83147542) is 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid is CC(CNc1scnc1C(=O)O)C(C)(C)C.
What is the InChIKey of 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XPUDBJMQGMRTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-7(11(2,3)4)5-12-9-8(10(14)15)13-6-16-9/h6-7,12H,5H2,1-4H3,(H,14,15).
What are the key properties of 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid?
5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 83147542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).