2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid

C11H18N2O3S — CID 106006405

IUPAC2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)OCCCCNc1nc(C(=O)O)cs1
InChIInChI=1S/C11H18N2O3S/c1-8(2)16-6-4-3-5-12-11-13-9(7-17-11)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBIKZXPSBVZFZRZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.46
Rot. Bonds8

About 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid

2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106006405) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106006405
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)OCCCCNc1nc(C(=O)O)cs1
InChIInChI=1S/C11H18N2O3S/c1-8(2)16-6-4-3-5-12-11-13-9(7-17-11)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBIKZXPSBVZFZRZ-UHFFFAOYSA-N
XLogP2.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid (CID 106006405) is 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid is CC(C)OCCCCNc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BIKZXPSBVZFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(2)16-6-4-3-5-12-11-13-9(7-17-11)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid?
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106006405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).