butyl 2-propyl-1,3-thiazole-5-carboxylate

C11H17NO2S — CID 21415070

IUPACbutyl 2-propyl-1,3-thiazole-5-carboxylate
SMILESCCCCOC(=O)c1cnc(CCC)s1
InChIInChI=1S/C11H17NO2S/c1-3-5-7-14-11(13)9-8-12-10(15-9)6-4-2/h8H,3-7H2,1-2H3
InChIKeySJBPAOJLISTUAJ-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.05
Rot. Bonds6

About butyl 2-propyl-1,3-thiazole-5-carboxylate

butyl 2-propyl-1,3-thiazole-5-carboxylate (PubChem CID 21415070) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is butyl 2-propyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-propyl-1,3-thiazole-5-carboxylate
PubChem CID21415070
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namebutyl 2-propyl-1,3-thiazole-5-carboxylate
SMILESCCCCOC(=O)c1cnc(CCC)s1
InChIInChI=1S/C11H17NO2S/c1-3-5-7-14-11(13)9-8-12-10(15-9)6-4-2/h8H,3-7H2,1-2H3
InChIKeySJBPAOJLISTUAJ-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-propyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-propyl-1,3-thiazole-5-carboxylate?
The IUPAC name of butyl 2-propyl-1,3-thiazole-5-carboxylate (CID 21415070) is butyl 2-propyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for butyl 2-propyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for butyl 2-propyl-1,3-thiazole-5-carboxylate is CCCCOC(=O)c1cnc(CCC)s1.
What is the InChIKey of butyl 2-propyl-1,3-thiazole-5-carboxylate?
The InChIKey is SJBPAOJLISTUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-5-7-14-11(13)9-8-12-10(15-9)6-4-2/h8H,3-7H2,1-2H3.
What are the key properties of butyl 2-propyl-1,3-thiazole-5-carboxylate?
butyl 2-propyl-1,3-thiazole-5-carboxylate has a molecular weight of 227.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-propyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21415070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).