butyl 4-hydroxy-1,3-thiazole-2-carboxylate

C8H11NO3S — CID 172999884

IUPACbutyl 4-hydroxy-1,3-thiazole-2-carboxylate
SMILESCCCCOC(=O)c1nc(O)cs1
InChIInChI=1S/C8H11NO3S/c1-2-3-4-12-8(11)7-9-6(10)5-13-7/h5,10H,2-4H2,1H3
InChIKeyFVGNDPNQMHUOAC-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.81
Rot. Bonds4

About butyl 4-hydroxy-1,3-thiazole-2-carboxylate

butyl 4-hydroxy-1,3-thiazole-2-carboxylate (PubChem CID 172999884) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is butyl 4-hydroxy-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxy-1,3-thiazole-2-carboxylate
PubChem CID172999884
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namebutyl 4-hydroxy-1,3-thiazole-2-carboxylate
SMILESCCCCOC(=O)c1nc(O)cs1
InChIInChI=1S/C8H11NO3S/c1-2-3-4-12-8(11)7-9-6(10)5-13-7/h5,10H,2-4H2,1H3
InChIKeyFVGNDPNQMHUOAC-UHFFFAOYSA-N
XLogP1.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hydroxythiophene-2-carboxylate
CID 172999954
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
octyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379955
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 4-hydroxy-7-methylthieno[2,3-c]pyridine-5-carboxylate
CID 67233759
butyl 2,4,5-trihydroxybenzoate
CID 139941755

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-1,3-thiazole-2-carboxylate?
The IUPAC name of butyl 4-hydroxy-1,3-thiazole-2-carboxylate (CID 172999884) is butyl 4-hydroxy-1,3-thiazole-2-carboxylate.
What is the SMILES notation for butyl 4-hydroxy-1,3-thiazole-2-carboxylate?
The canonical SMILES for butyl 4-hydroxy-1,3-thiazole-2-carboxylate is CCCCOC(=O)c1nc(O)cs1.
What is the InChIKey of butyl 4-hydroxy-1,3-thiazole-2-carboxylate?
The InChIKey is FVGNDPNQMHUOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-3-4-12-8(11)7-9-6(10)5-13-7/h5,10H,2-4H2,1H3.
What are the key properties of butyl 4-hydroxy-1,3-thiazole-2-carboxylate?
butyl 4-hydroxy-1,3-thiazole-2-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 172999884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).