butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C13H15NO3S — CID 112725402

IUPACbutyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccco2)sc1C
InChIInChI=1S/C13H15NO3S/c1-3-4-7-17-13(15)11-9(2)18-12(14-11)10-6-5-8-16-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyULTYVOOXNOVVPV-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.67
Rot. Bonds5

About butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 112725402) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID112725402
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namebutyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccco2)sc1C
InChIInChI=1S/C13H15NO3S/c1-3-4-7-17-13(15)11-9(2)18-12(14-11)10-6-5-8-16-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyULTYVOOXNOVVPV-UHFFFAOYSA-N
XLogP3.67
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-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-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 112725402) is butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCCCOC(=O)c1nc(-c2ccco2)sc1C.
What is the InChIKey of butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ULTYVOOXNOVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-4-7-17-13(15)11-9(2)18-12(14-11)10-6-5-8-16-10/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 112725402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).