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'}

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Related Compounds

2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbohydrazide
CID 43244788
2-(furan-2-yl)-N-(2-methoxyethoxy)-5-methyl-1,3-thiazole-4-carboxamide
CID 79676397
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568325
2-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]-propylamino]acetic acid
CID 61012772
1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 43055786
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568683
N-(3-amino-2-methylpropyl)-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 119997754
2-(furan-2-yl)-N-(4-hydroxypentyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 107299887
2-(furan-2-yl)-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098928
2-(furan-2-yl)-5-methyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55893940
2-(furan-2-yl)-N-(1-hydroxypentan-3-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 115735226
N-ethyl-N-(4-fluorophenyl)-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 134022961

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).