2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid

C13H19NO3S — CID 114359644

IUPAC2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(C(OCC)C2CC2)sc1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-3-5-9-11(13(15)16)18-12(14-9)10(17-4-2)8-6-7-8/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyIVUDJRCUPJSCOL-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.28
Rot. Bonds7

About 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359644) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID114359644
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(C(OCC)C2CC2)sc1C(=O)O
InChIInChI=1S/C13H19NO3S/c1-3-5-9-11(13(15)16)18-12(14-9)10(17-4-2)8-6-7-8/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyIVUDJRCUPJSCOL-UHFFFAOYSA-N
XLogP3.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 114359644) is 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(C(OCC)C2CC2)sc1C(=O)O.
What is the InChIKey of 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IVUDJRCUPJSCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-5-9-11(13(15)16)18-12(14-9)10(17-4-2)8-6-7-8/h8,10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(ethoxy)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).