1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid

C11H13N3O2S — CID 174675282

IUPAC1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid
SMILESCCCCn1cnc(C(=O)O)c1-c1cncs1
InChIInChI=1S/C11H13N3O2S/c1-2-3-4-14-6-13-9(11(15)16)10(14)8-5-12-7-17-8/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyRSPLEDZLFOFHGQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.50
Rot. Bonds5

About 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid

1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid (PubChem CID 174675282) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid
PubChem CID174675282
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid
SMILESCCCCn1cnc(C(=O)O)c1-c1cncs1
InChIInChI=1S/C11H13N3O2S/c1-2-3-4-14-6-13-9(11(15)16)10(14)8-5-12-7-17-8/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyRSPLEDZLFOFHGQ-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid (CID 174675282) is 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid is CCCCn1cnc(C(=O)O)c1-c1cncs1.
What is the InChIKey of 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid?
The InChIKey is RSPLEDZLFOFHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-3-4-14-6-13-9(11(15)16)10(14)8-5-12-7-17-8/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid?
1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(1,3-thiazol-5-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 174675282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).