4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid

C14H23NO3S — CID 114359489

IUPAC4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCC(OCC)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C14H23NO3S/c1-6-8-9(18-7-2)12-15-11(14(3,4)5)10(19-12)13(16)17/h9H,6-8H2,1-5H3,(H,16,17)
InChIKeyDGNQCPUFUNXYIQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.02
Rot. Bonds6

About 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359489) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359489
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCC(OCC)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C14H23NO3S/c1-6-8-9(18-7-2)12-15-11(14(3,4)5)10(19-12)13(16)17/h9H,6-8H2,1-5H3,(H,16,17)
InChIKeyDGNQCPUFUNXYIQ-UHFFFAOYSA-N
XLogP4.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid (CID 114359489) is 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid is CCCC(OCC)c1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DGNQCPUFUNXYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-6-8-9(18-7-2)12-15-11(14(3,4)5)10(19-12)13(16)17/h9H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-ethoxybutyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).